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

C21H19N5O6S2 — CID 87229816

IUPAC2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2ccccn2)s1)Nc1cccnc1C(=O)C1CCCC1
InChIInChI=1S/C21H19N5O6S2/c27-17(12-6-1-2-7-12)15-13(8-5-11-23-15)24-20(30)26-21-25-16(18(28)29)19(33-21)34(31,32)14-9-3-4-10-22-14/h3-5,8-12H,1-2,6-7H2,(H,28,29)(H2,24,25,26,30)
InChIKeyZMDAESJVQLDFMB-UHFFFAOYSA-N
MW501.55 g/mol
LogP3.48
Rot. Bonds7

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

2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid (PubChem CID 87229816) has the molecular formula C21H19N5O6S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
PubChem CID87229816
Molecular FormulaC21H19N5O6S2
Molecular Weight501.55 g/mol
Exact Mass501.08
IUPAC Name2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2ccccn2)s1)Nc1cccnc1C(=O)C1CCCC1
InChIInChI=1S/C21H19N5O6S2/c27-17(12-6-1-2-7-12)15-13(8-5-11-23-15)24-20(30)26-21-25-16(18(28)29)19(33-21)34(31,32)14-9-3-4-10-22-14/h3-5,8-12H,1-2,6-7H2,(H,28,29)(H2,24,25,26,30)
InChIKeyZMDAESJVQLDFMB-UHFFFAOYSA-N
XLogP3.48
TPSA168.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid (CID 87229816) is 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2ccccn2)s1)Nc1cccnc1C(=O)C1CCCC1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZMDAESJVQLDFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6S2/c27-17(12-6-1-2-7-12)15-13(8-5-11-23-15)24-20(30)26-21-25-16(18(28)29)19(33-21)34(31,32)14-9-3-4-10-22-14/h3-5,8-12H,1-2,6-7H2,(H,28,29)(H2,24,25,26,30).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 501.55 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87229816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).