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

C17H16N8O6S2 — CID 87230766

IUPAC2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2nn[nH]n2)s1)Nc1cccnc1C(=O)C1CCCC1
InChIInChI=1S/C17H16N8O6S2/c26-12(8-4-1-2-5-8)10-9(6-3-7-18-10)19-15(29)21-16-20-11(13(27)28)14(32-16)33(30,31)17-22-24-25-23-17/h3,6-8H,1-2,4-5H2,(H,27,28)(H2,19,20,21,29)(H,22,23,24,25)
InChIKeyKYXLEHIQGKMXCA-UHFFFAOYSA-N
MW492.50 g/mol
LogP1.60
Rot. Bonds7

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

2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 87230766) has the molecular formula C17H16N8O6S2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
PubChem CID87230766
Molecular FormulaC17H16N8O6S2
Molecular Weight492.50 g/mol
Exact Mass492.06
IUPAC Name2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2nn[nH]n2)s1)Nc1cccnc1C(=O)C1CCCC1
InChIInChI=1S/C17H16N8O6S2/c26-12(8-4-1-2-5-8)10-9(6-3-7-18-10)19-15(29)21-16-20-11(13(27)28)14(32-16)33(30,31)17-22-24-25-23-17/h3,6-8H,1-2,4-5H2,(H,27,28)(H2,19,20,21,29)(H,22,23,24,25)
InChIKeyKYXLEHIQGKMXCA-UHFFFAOYSA-N
XLogP1.60
TPSA209.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
CID 87230616
2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87230424
1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229940
2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
CID 87230001
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229977
2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87229872
2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
CID 87230293
2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid
CID 87230334
3-(cyclooctanecarbonylamino)pyridine-2-carboxylic acid
CID 104740375
2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 87230220
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-[[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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid (CID 87230766) is 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2nn[nH]n2)s1)Nc1cccnc1C(=O)C1CCCC1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is KYXLEHIQGKMXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O6S2/c26-12(8-4-1-2-5-8)10-9(6-3-7-18-10)19-15(29)21-16-20-11(13(27)28)14(32-16)33(30,31)17-22-24-25-23-17/h3,6-8H,1-2,4-5H2,(H,27,28)(H2,19,20,21,29)(H,22,23,24,25).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid?
2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 492.50 g/mol, XLogP of 1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87230766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).