2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid

C18H18N8O6S2 — CID 87230334

IUPAC2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid
SMILESCn1nnnc1S(=O)(=O)c1sc(NC(=O)Nc2ccnc(C(=O)C3CCCC3)c2)nc1C(=O)O
InChIInChI=1S/C18H18N8O6S2/c1-26-18(23-24-25-26)34(31,32)15-12(14(28)29)21-17(33-15)22-16(30)20-10-6-7-19-11(8-10)13(27)9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H,28,29)(H2,19,20,21,22,30)
InChIKeyFNKGCSOBYRZJTE-UHFFFAOYSA-N
MW506.53 g/mol
LogP1.61
Rot. Bonds7

About 2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid

2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid (PubChem CID 87230334) has the molecular formula C18H18N8O6S2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid
PubChem CID87230334
Molecular FormulaC18H18N8O6S2
Molecular Weight506.53 g/mol
Exact Mass506.08
IUPAC Name2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid
SMILESCn1nnnc1S(=O)(=O)c1sc(NC(=O)Nc2ccnc(C(=O)C3CCCC3)c2)nc1C(=O)O
InChIInChI=1S/C18H18N8O6S2/c1-26-18(23-24-25-26)34(31,32)15-12(14(28)29)21-17(33-15)22-16(30)20-10-6-7-19-11(8-10)13(27)9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H,28,29)(H2,19,20,21,22,30)
InChIKeyFNKGCSOBYRZJTE-UHFFFAOYSA-N
XLogP1.61
TPSA199.02 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid (CID 87230334) is 2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid is Cn1nnnc1S(=O)(=O)c1sc(NC(=O)Nc2ccnc(C(=O)C3CCCC3)c2)nc1C(=O)O.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is FNKGCSOBYRZJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O6S2/c1-26-18(23-24-25-26)34(31,32)15-12(14(28)29)21-17(33-15)22-16(30)20-10-6-7-19-11(8-10)13(27)9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H,28,29)(H2,19,20,21,22,30).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid?
2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 506.53 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87230334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).