2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid

C24H25N5O6S2 — CID 87229872

IUPAC2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
SMILESCN(C)c1ccc(NC(=O)Nc2nc(C(=O)O)c(S(=O)(=O)c3ccccn3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C24H25N5O6S2/c1-29(2)15-10-11-17(16(13-15)20(30)14-7-3-4-8-14)26-23(33)28-24-27-19(21(31)32)22(36-24)37(34,35)18-9-5-6-12-25-18/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,31,32)(H2,26,27,28,33)
InChIKeyKRHVQHFUJZRETH-UHFFFAOYSA-N
MW543.63 g/mol
LogP4.15
Rot. Bonds8

About 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid

2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid (PubChem CID 87229872) has the molecular formula C24H25N5O6S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
PubChem CID87229872
Molecular FormulaC24H25N5O6S2
Molecular Weight543.63 g/mol
Exact Mass543.12
IUPAC Name2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
SMILESCN(C)c1ccc(NC(=O)Nc2nc(C(=O)O)c(S(=O)(=O)c3ccccn3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C24H25N5O6S2/c1-29(2)15-10-11-17(16(13-15)20(30)14-7-3-4-8-14)26-23(33)28-24-27-19(21(31)32)22(36-24)37(34,35)18-9-5-6-12-25-18/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,31,32)(H2,26,27,28,33)
InChIKeyKRHVQHFUJZRETH-UHFFFAOYSA-N
XLogP4.15
TPSA158.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229881
2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87230424
[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate
CID 87417288
2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
CID 158698943
2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87230019
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87231056
2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87231252
1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
CID 87231078
2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
CID 87230293
1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87230398
2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
CID 87230766
2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 87230220

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid (CID 87229872) is 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid is CN(C)c1ccc(NC(=O)Nc2nc(C(=O)O)c(S(=O)(=O)c3ccccn3)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is KRHVQHFUJZRETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6S2/c1-29(2)15-10-11-17(16(13-15)20(30)14-7-3-4-8-14)26-23(33)28-24-27-19(21(31)32)22(36-24)37(34,35)18-9-5-6-12-25-18/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,31,32)(H2,26,27,28,33).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 543.63 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87229872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).