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

C22H20N4O6S2 — CID 87230424

IUPAC2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2ccccn2)s1)Nc1ccccc1C(=O)C1CCCC1
InChIInChI=1S/C22H20N4O6S2/c27-18(13-7-1-2-8-13)14-9-3-4-10-15(14)24-21(30)26-22-25-17(19(28)29)20(33-22)34(31,32)16-11-5-6-12-23-16/h3-6,9-13H,1-2,7-8H2,(H,28,29)(H2,24,25,26,30)
InChIKeyKFLNMRRFDRSIEN-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.09
Rot. Bonds7

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

2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid (PubChem CID 87230424) has the molecular formula C22H20N4O6S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
PubChem CID87230424
Molecular FormulaC22H20N4O6S2
Molecular Weight500.56 g/mol
Exact Mass500.08
IUPAC Name2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2ccccn2)s1)Nc1ccccc1C(=O)C1CCCC1
InChIInChI=1S/C22H20N4O6S2/c27-18(13-7-1-2-8-13)14-9-3-4-10-15(14)24-21(30)26-22-25-17(19(28)29)20(33-22)34(31,32)16-11-5-6-12-23-16/h3-6,9-13H,1-2,7-8H2,(H,28,29)(H2,24,25,26,30)
InChIKeyKFLNMRRFDRSIEN-UHFFFAOYSA-N
XLogP4.09
TPSA155.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87229872
[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
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-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229881
2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
CID 87230766
1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87230398
2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87230019
2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 87230220
2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
CID 87230293
1-[4-chloro-2-(cyclopentanecarbonyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea;1-[2-(cyclopentanecarbonyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
CID 87417279
2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 87417224
2-[2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
CID 87230616

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid (CID 87230424) is 2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2ccccn2)s1)Nc1ccccc1C(=O)C1CCCC1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is KFLNMRRFDRSIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S2/c27-18(13-7-1-2-8-13)14-9-3-4-10-15(14)24-21(30)26-22-25-17(19(28)29)20(33-22)34(31,32)16-11-5-6-12-23-16/h3-6,9-13H,1-2,7-8H2,(H,28,29)(H2,24,25,26,30).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 500.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87230424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).