2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide

C166H203Cl7N56O14S7 — CID 157121789

IUPAC2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC/C=C(/C)c1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCO)CC2)n1.C/C=C/c1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCO)CC2)n1.C=CCCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCO)CC2)n1.C=CCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCO)CC2)n1.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(C(C)C)nc(N3CCN(CCO)CC3)n2)s1.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(C3CCCC3)nc(N3CCN(CCO)CC3)n2)s1.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(CC(C)C)nc(N3CCN(CCO)CC3)n2)s1
InChIInChI=1S/C25H31ClN8O2S.C24H31ClN8O2S.2C24H29ClN8O2S.C23H29ClN8O2S.2C23H27ClN8O2S/c1-16-5-4-8-18(26)20(16)28-22(36)19-15-27-25(37-19)32-23-29-21(17-6-2-3-7-17)30-24(31-23)34-11-9-33(10-12-34)13-14-35;1-15(2)13-19-27-22(30-23(28-19)33-9-7-32(8-10-33)11-12-34)31-24-26-14-18(36-24)21(35)29-20-16(3)5-4-6-17(20)25;1-4-15(2)20-28-22(30-23(29-20)33-10-8-32(9-11-33)12-13-34)31-24-26-14-18(36-24)21(35)27-19-16(3)6-5-7-17(19)25;1-3-4-8-19-27-22(30-23(28-19)33-11-9-32(10-12-33)13-14-34)31-24-26-15-18(36-24)21(35)29-20-16(2)6-5-7-17(20)25;1-14(2)19-27-21(29-22(28-19)32-9-7-31(8-10-32)11-12-33)30-23-25-13-17(35-23)20(34)26-18-15(3)5-4-6-16(18)24;2*1-3-5-18-26-21(29-22(27-18)32-10-8-31(9-11-32)12-13-33)30-23-25-14-17(35-23)20(34)28-19-15(2)6-4-7-16(19)24/h4-5,8,15,17,35H,2-3,6-7,9-14H2,1H3,(H,28,36)(H,27,29,30,31,32);4-6,14-15,34H,7-13H2,1-3H3,(H,29,35)(H,26,27,28,30,31);4-7,14,34H,8-13H2,1-3H3,(H,27,35)(H,26,28,29,30,31);3,5-7,15,34H,1,4,8-14H2,2H3,(H,29,35)(H,26,27,28,30,31);4-6,13-14,33H,7-12H2,1-3H3,(H,26,34)(H,25,27,28,29,30);3-7,14,33H,8-13H2,1-2H3,(H,28,34)(H,25,26,27,29,30);3-4,6-7,14,33H,1,5,8-13H2,2H3,(H,28,34)(H,25,26,27,29,30)/b;;15-4-;;;5-3+;
InChIKeyAIBDNQMQPHNPBQ-FODUMSDNSA-N
MW3679.47 g/mol
LogP25.08
Rot. Bonds60

About 2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide

2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 157121789) has the molecular formula C166H203Cl7N56O14S7 and a molecular weight of 3679.47 g/mol. Its IUPAC name is 2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID157121789
Molecular FormulaC166H203Cl7N56O14S7
Molecular Weight3679.47 g/mol
Exact Mass3673.28
IUPAC Name2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC/C=C(/C)c1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCO)CC2)n1.C/C=C/c1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCO)CC2)n1.C=CCCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCO)CC2)n1.C=CCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCO)CC2)n1.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(C(C)C)nc(N3CCN(CCO)CC3)n2)s1.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(C3CCCC3)nc(N3CCN(CCO)CC3)n2)s1.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(CC(C)C)nc(N3CCN(CCO)CC3)n2)s1
InChIInChI=1S/C25H31ClN8O2S.C24H31ClN8O2S.2C24H29ClN8O2S.C23H29ClN8O2S.2C23H27ClN8O2S/c1-16-5-4-8-18(26)20(16)28-22(36)19-15-27-25(37-19)32-23-29-21(17-6-2-3-7-17)30-24(31-23)34-11-9-33(10-12-34)13-14-35;1-15(2)13-19-27-22(30-23(28-19)33-9-7-32(8-10-33)11-12-34)31-24-26-14-18(36-24)21(35)29-20-16(3)5-4-6-17(20)25;1-4-15(2)20-28-22(30-23(29-20)33-10-8-32(9-11-33)12-13-34)31-24-26-14-18(36-24)21(35)27-19-16(3)6-5-7-17(19)25;1-3-4-8-19-27-22(30-23(28-19)33-11-9-32(10-12-33)13-14-34)31-24-26-15-18(36-24)21(35)29-20-16(2)6-5-7-17(20)25;1-14(2)19-27-21(29-22(28-19)32-9-7-31(8-10-32)11-12-33)30-23-25-13-17(35-23)20(34)26-18-15(3)5-4-6-16(18)24;2*1-3-5-18-26-21(29-22(27-18)32-10-8-31(9-11-32)12-13-33)30-23-25-14-17(35-23)20(34)28-19-15(2)6-4-7-16(19)24/h4-5,8,15,17,35H,2-3,6-7,9-14H2,1H3,(H,28,36)(H,27,29,30,31,32);4-6,14-15,34H,7-13H2,1-3H3,(H,29,35)(H,26,27,28,30,31);4-7,14,34H,8-13H2,1-3H3,(H,27,35)(H,26,28,29,30,31);3,5-7,15,34H,1,4,8-14H2,2H3,(H,29,35)(H,26,27,28,30,31);4-6,13-14,33H,7-12H2,1-3H3,(H,26,34)(H,25,27,28,29,30);3-7,14,33H,8-13H2,1-2H3,(H,28,34)(H,25,26,27,29,30);3-4,6-7,14,33H,1,5,8-13H2,2H3,(H,28,34)(H,25,26,27,29,30)/b;;15-4-;;;5-3+;
InChIKeyAIBDNQMQPHNPBQ-FODUMSDNSA-N
XLogP25.08
TPSA835.80 Ų
H-Bond Donors21
H-Bond Acceptors70
Rotatable Bonds60
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003679.47
LogP ≤ 525.08
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (CID 157121789) is 2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is C/C=C(/C)c1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCO)CC2)n1.C/C=C/c1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCO)CC2)n1.C=CCCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCO)CC2)n1.C=CCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCO)CC2)n1.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(C(C)C)nc(N3CCN(CCO)CC3)n2)s1.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(C3CCCC3)nc(N3CCN(CCO)CC3)n2)s1.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(CC(C)C)nc(N3CCN(CCO)CC3)n2)s1.
What is the InChIKey of 2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is AIBDNQMQPHNPBQ-FODUMSDNSA-N. The full InChI is InChI=1S/C25H31ClN8O2S.C24H31ClN8O2S.2C24H29ClN8O2S.C23H29ClN8O2S.2C23H27ClN8O2S/c1-16-5-4-8-18(26)20(16)28-22(36)19-15-27-25(37-19)32-23-29-21(17-6-2-3-7-17)30-24(31-23)34-11-9-33(10-12-34)13-14-35;1-15(2)13-19-27-22(30-23(28-19)33-9-7-32(8-10-33)11-12-34)31-24-26-14-18(36-24)21(35)29-20-16(3)5-4-6-17(20)25;1-4-15(2)20-28-22(30-23(29-20)33-10-8-32(9-11-33)12-13-34)31-24-26-14-18(36-24)21(35)27-19-16(3)6-5-7-17(19)25;1-3-4-8-19-27-22(30-23(28-19)33-11-9-32(10-12-33)13-14-34)31-24-26-15-18(36-24)21(35)29-20-16(2)6-5-7-17(20)25;1-14(2)19-27-21(29-22(28-19)32-9-7-31(8-10-32)11-12-33)30-23-25-13-17(35-23)20(34)26-18-15(3)5-4-6-16(18)24;2*1-3-5-18-26-21(29-22(27-18)32-10-8-31(9-11-32)12-13-33)30-23-25-14-17(35-23)20(34)28-19-15(2)6-4-7-16(19)24/h4-5,8,15,17,35H,2-3,6-7,9-14H2,1H3,(H,28,36)(H,27,29,30,31,32);4-6,14-15,34H,7-13H2,1-3H3,(H,29,35)(H,26,27,28,30,31);4-7,14,34H,8-13H2,1-3H3,(H,27,35)(H,26,28,29,30,31);3,5-7,15,34H,1,4,8-14H2,2H3,(H,29,35)(H,26,27,28,30,31);4-6,13-14,33H,7-12H2,1-3H3,(H,26,34)(H,25,27,28,29,30);3-7,14,33H,8-13H2,1-2H3,(H,28,34)(H,25,26,27,29,30);3-4,6-7,14,33H,1,5,8-13H2,2H3,(H,28,34)(H,25,26,27,29,30)/b;;15-4-;;;5-3+;.
What are the key properties of 2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?
2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 3679.47 g/mol, XLogP of 25.08, 60 rotatable bonds, 21 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-but-2-en-2-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[4-but-3-enyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-cyclopentyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-prop-2-enyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157121789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).