4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C67H76N36O10S5 — CID 161494844

IUPAC4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESC[C@@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.NCCOc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2c1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNC2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NCCO)ncn1
InChIInChI=1S/C20H21N9O2S.C17H18N8O3S2.C16H20N10O2S.C14H17N9O3S/c1-13(14-5-3-2-4-6-14)25-17-11-18(24-12-23-17)29-19(21)27-20(28-29)26-15-7-9-16(10-8-15)32(22,30)31;18-7-8-28-11-3-6-13-14(9-11)29-17(22-13)25-15(19)23-16(24-25)21-10-1-4-12(5-2-10)30(20,26)27;17-15-24-16(23-10-1-3-12(4-2-10)29(18,27)28)25-26(15)14-7-13(20-9-21-14)22-11-5-6-19-8-11;15-13-21-14(20-9-1-3-10(4-2-9)27(16,25)26)22-23(13)12-7-11(17-5-6-24)18-8-19-12/h2-13H,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28);1-6,9H,7-8,18H2,(H2,20,26,27)(H3,19,21,23,24);1-4,7,9,11,19H,5-6,8H2,(H2,18,27,28)(H,20,21,22)(H3,17,23,24,25);1-4,7-8,24H,5-6H2,(H2,16,25,26)(H,17,18,19)(H3,15,20,21,22)/t13-;;;/m1.../s1
InChIKeyWGBHHPBLJFYUGU-BXUUEFRQSA-N
MW1705.92 g/mol
LogP2.63
Rot. Bonds27

About 4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 161494844) has the molecular formula C67H76N36O10S5 and a molecular weight of 1705.92 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID161494844
Molecular FormulaC67H76N36O10S5
Molecular Weight1705.92 g/mol
Exact Mass1704.51
IUPAC Name4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESC[C@@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.NCCOc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2c1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNC2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NCCO)ncn1
InChIInChI=1S/C20H21N9O2S.C17H18N8O3S2.C16H20N10O2S.C14H17N9O3S/c1-13(14-5-3-2-4-6-14)25-17-11-18(24-12-23-17)29-19(21)27-20(28-29)26-15-7-9-16(10-8-15)32(22,30)31;18-7-8-28-11-3-6-13-14(9-11)29-17(22-13)25-15(19)23-16(24-25)21-10-1-4-12(5-2-10)30(20,26)27;17-15-24-16(23-10-1-3-12(4-2-10)29(18,27)28)25-26(15)14-7-13(20-9-21-14)22-11-5-6-19-8-11;15-13-21-14(20-9-1-3-10(4-2-9)27(16,25)26)22-23(13)12-7-11(17-5-6-24)18-8-19-12/h2-13H,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28);1-6,9H,7-8,18H2,(H2,20,26,27)(H3,19,21,23,24);1-4,7,9,11,19H,5-6,8H2,(H2,18,27,28)(H,20,21,22)(H3,17,23,24,25);1-4,7-8,24H,5-6H2,(H2,16,25,26)(H,17,18,19)(H3,15,20,21,22)/t13-;;;/m1.../s1
InChIKeyWGBHHPBLJFYUGU-BXUUEFRQSA-N
XLogP2.63
TPSA709.51 Ų
H-Bond Donors18
H-Bond Acceptors43
Rotatable Bonds27
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001705.92
LogP ≤ 52.63
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1043

Analyze 4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 161494844) is 4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is C[C@@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.NCCOc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2c1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNC2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NCCO)ncn1.
What is the InChIKey of 4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is WGBHHPBLJFYUGU-BXUUEFRQSA-N. The full InChI is InChI=1S/C20H21N9O2S.C17H18N8O3S2.C16H20N10O2S.C14H17N9O3S/c1-13(14-5-3-2-4-6-14)25-17-11-18(24-12-23-17)29-19(21)27-20(28-29)26-15-7-9-16(10-8-15)32(22,30)31;18-7-8-28-11-3-6-13-14(9-11)29-17(22-13)25-15(19)23-16(24-25)21-10-1-4-12(5-2-10)30(20,26)27;17-15-24-16(23-10-1-3-12(4-2-10)29(18,27)28)25-26(15)14-7-13(20-9-21-14)22-11-5-6-19-8-11;15-13-21-14(20-9-1-3-10(4-2-9)27(16,25)26)22-23(13)12-7-11(17-5-6-24)18-8-19-12/h2-13H,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28);1-6,9H,7-8,18H2,(H2,20,26,27)(H3,19,21,23,24);1-4,7,9,11,19H,5-6,8H2,(H2,18,27,28)(H,20,21,22)(H3,17,23,24,25);1-4,7-8,24H,5-6H2,(H2,16,25,26)(H,17,18,19)(H3,15,20,21,22)/t13-;;;/m1.../s1.
What are the key properties of 4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1705.92 g/mol, XLogP of 2.63, 27 rotatable bonds, 18 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[6-(2-aminoethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 161494844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).