N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide

C67H71Cl3N18O6S3 — CID 159211605

IUPACN-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCC(Cn2ccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1.C=CC(=O)N1CCC(n2ccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)CC1.C=CC(=O)N1CCCC(Cn2ccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1
InChIInChI=1S/C23H25ClN6O2S.2C22H23ClN6O2S/c1-3-20(31)29-10-5-7-16(13-29)14-30-11-9-19(28-30)26-23-25-12-18(33-23)22(32)27-21-15(2)6-4-8-17(21)24;1-3-19(30)28-10-7-15(8-11-28)29-12-9-18(27-29)25-22-24-13-17(32-22)21(31)26-20-14(2)5-4-6-16(20)23;1-3-19(30)28-9-7-15(12-28)13-29-10-8-18(27-29)25-22-24-11-17(32-22)21(31)26-20-14(2)5-4-6-16(20)23/h3-4,6,8-9,11-12,16H,1,5,7,10,13-14H2,2H3,(H,27,32)(H,25,26,28);3-6,9,12-13,15H,1,7-8,10-11H2,2H3,(H,26,31)(H,24,25,27);3-6,8,10-11,15H,1,7,9,12-13H2,2H3,(H,26,31)(H,24,25,27)
InChIKeyKQODWESAANFWPK-UHFFFAOYSA-N
MW1426.98 g/mol
LogP13.70
Rot. Bonds20

About N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 159211605) has the molecular formula C67H71Cl3N18O6S3 and a molecular weight of 1426.98 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID159211605
Molecular FormulaC67H71Cl3N18O6S3
Molecular Weight1426.98 g/mol
Exact Mass1424.40
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCC(Cn2ccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1.C=CC(=O)N1CCC(n2ccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)CC1.C=CC(=O)N1CCCC(Cn2ccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1
InChIInChI=1S/C23H25ClN6O2S.2C22H23ClN6O2S/c1-3-20(31)29-10-5-7-16(13-29)14-30-11-9-19(28-30)26-23-25-12-18(33-23)22(32)27-21-15(2)6-4-8-17(21)24;1-3-19(30)28-10-7-15(8-11-28)29-12-9-18(27-29)25-22-24-13-17(32-22)21(31)26-20-14(2)5-4-6-16(20)23;1-3-19(30)28-9-7-15(12-28)13-29-10-8-18(27-29)25-22-24-11-17(32-22)21(31)26-20-14(2)5-4-6-16(20)23/h3-4,6,8-9,11-12,16H,1,5,7,10,13-14H2,2H3,(H,27,32)(H,25,26,28);3-6,9,12-13,15H,1,7-8,10-11H2,2H3,(H,26,31)(H,24,25,27);3-6,8,10-11,15H,1,7,9,12-13H2,2H3,(H,26,31)(H,24,25,27)
InChIKeyKQODWESAANFWPK-UHFFFAOYSA-N
XLogP13.70
TPSA276.45 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001426.98
LogP ≤ 513.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide (CID 159211605) is N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCC(Cn2ccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1.C=CC(=O)N1CCC(n2ccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)CC1.C=CC(=O)N1CCCC(Cn2ccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is KQODWESAANFWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2S.2C22H23ClN6O2S/c1-3-20(31)29-10-5-7-16(13-29)14-30-11-9-19(28-30)26-23-25-12-18(33-23)22(32)27-21-15(2)6-4-8-17(21)24;1-3-19(30)28-10-7-15(8-11-28)29-12-9-18(27-29)25-22-24-13-17(32-22)21(31)26-20-14(2)5-4-6-16(20)23;1-3-19(30)28-9-7-15(12-28)13-29-10-8-18(27-29)25-22-24-11-17(32-22)21(31)26-20-14(2)5-4-6-16(20)23/h3-4,6,8-9,11-12,16H,1,5,7,10,13-14H2,2H3,(H,27,32)(H,25,26,28);3-6,9,12-13,15H,1,7-8,10-11H2,2H3,(H,26,31)(H,24,25,27);3-6,8,10-11,15H,1,7,9,12-13H2,2H3,(H,26,31)(H,24,25,27).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 1426.98 g/mol, XLogP of 13.70, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159211605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).