2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid

C23H22N4O6S2 — CID 87229743

IUPAC2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccccc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1
InChIInChI=1S/C23H22N4O6S2/c28-19(29)13-17-21(35(32,33)18-11-5-6-12-24-18)34-23(26-17)27-22(31)25-16-10-4-3-9-15(16)20(30)14-7-1-2-8-14/h3-6,9-12,14H,1-2,7-8,13H2,(H,28,29)(H2,25,26,27,31)
InChIKeyDLGUEIAWGWSMGZ-UHFFFAOYSA-N
MW514.59 g/mol
LogP4.01
Rot. Bonds8

About 2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87229743) has the molecular formula C23H22N4O6S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87229743
Molecular FormulaC23H22N4O6S2
Molecular Weight514.59 g/mol
Exact Mass514.10
IUPAC Name2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccccc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1
InChIInChI=1S/C23H22N4O6S2/c28-19(29)13-17-21(35(32,33)18-11-5-6-12-24-18)34-23(26-17)27-22(31)25-16-10-4-3-9-15(16)20(30)14-7-1-2-8-14/h3-6,9-12,14H,1-2,7-8,13H2,(H,28,29)(H2,25,26,27,31)
InChIKeyDLGUEIAWGWSMGZ-UHFFFAOYSA-N
XLogP4.01
TPSA155.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(Cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
CID 87229780
2-[2-[[2-(Cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229824
2-[2-[[2-(Cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229829
1-[2-(Cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea
CID 87229932
1-[2-(Cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea
CID 87229975
1-[2-(Cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
CID 87230074
1-[2-(Cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87230075
2-[[2-(Cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 87230294
1-[2-(Cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea
CID 87230338
2-[[2-(Cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 87230357
2-[[2-(Cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87230400
2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
CID 87230447

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid (CID 87229743) is 2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)Nc2ccccc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1.
What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DLGUEIAWGWSMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6S2/c28-19(29)13-17-21(35(32,33)18-11-5-6-12-24-18)34-23(26-17)27-22(31)25-16-10-4-3-9-15(16)20(30)14-7-1-2-8-14/h3-6,9-12,14H,1-2,7-8,13H2,(H,28,29)(H2,25,26,27,31).
What are the key properties of 2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 514.59 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87229743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).