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

C18H18N8O4S2 — CID 87229830

IUPAC2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid
SMILESCn1nnnc1Sc1sc(NC(=O)Nc2ncccc2C(=O)C2CCCC2)nc1C(=O)O
InChIInChI=1S/C18H18N8O4S2/c1-26-18(23-24-25-26)32-15-11(14(28)29)20-17(31-15)22-16(30)21-13-10(7-4-8-19-13)12(27)9-5-2-3-6-9/h4,7-9H,2-3,5-6H2,1H3,(H,28,29)(H2,19,20,21,22,30)
InChIKeyRAENRFKYBDEHHK-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.93
Rot. Bonds7

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

2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid (PubChem CID 87229830) has the molecular formula C18H18N8O4S2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid
PubChem CID87229830
Molecular FormulaC18H18N8O4S2
Molecular Weight474.53 g/mol
Exact Mass474.09
IUPAC Name2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid
SMILESCn1nnnc1Sc1sc(NC(=O)Nc2ncccc2C(=O)C2CCCC2)nc1C(=O)O
InChIInChI=1S/C18H18N8O4S2/c1-26-18(23-24-25-26)32-15-11(14(28)29)20-17(31-15)22-16(30)21-13-10(7-4-8-19-13)12(27)9-5-2-3-6-9/h4,7-9H,2-3,5-6H2,1H3,(H,28,29)(H2,19,20,21,22,30)
InChIKeyRAENRFKYBDEHHK-UHFFFAOYSA-N
XLogP2.93
TPSA164.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid (CID 87229830) is 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid is Cn1nnnc1Sc1sc(NC(=O)Nc2ncccc2C(=O)C2CCCC2)nc1C(=O)O.
What is the InChIKey of 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is RAENRFKYBDEHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O4S2/c1-26-18(23-24-25-26)32-15-11(14(28)29)20-17(31-15)22-16(30)21-13-10(7-4-8-19-13)12(27)9-5-2-3-6-9/h4,7-9H,2-3,5-6H2,1H3,(H,28,29)(H2,19,20,21,22,30).
What are the key properties of 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid?
2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 474.53 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87229830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).