6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid

C23H22N4O4S2 — CID 59732778

IUPAC6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(Sc3ccc(C(=O)O)cn3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C23H22N4O4S2/c1-13-6-8-17(16(10-13)20(28)14-4-2-3-5-14)26-22(31)27-23-25-12-19(33-23)32-18-9-7-15(11-24-18)21(29)30/h6-12,14H,2-5H2,1H3,(H,29,30)(H2,25,26,27,31)
InChIKeyBJFIRCTXDYIASY-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.71
Rot. Bonds7

About 6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid

6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid (PubChem CID 59732778) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
PubChem CID59732778
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(Sc3ccc(C(=O)O)cn3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C23H22N4O4S2/c1-13-6-8-17(16(10-13)20(28)14-4-2-3-5-14)26-22(31)27-23-25-12-19(33-23)32-18-9-7-15(11-24-18)21(29)30/h6-12,14H,2-5H2,1H3,(H,29,30)(H2,25,26,27,31)
InChIKeyBJFIRCTXDYIASY-UHFFFAOYSA-N
XLogP5.71
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid (CID 59732778) is 6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid is Cc1ccc(NC(=O)Nc2ncc(Sc3ccc(C(=O)O)cn3)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is BJFIRCTXDYIASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-13-6-8-17(16(10-13)20(28)14-4-2-3-5-14)26-22(31)27-23-25-12-19(33-23)32-18-9-7-15(11-24-18)21(29)30/h6-12,14H,2-5H2,1H3,(H,29,30)(H2,25,26,27,31).
What are the key properties of 6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid?
6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 482.59 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59732778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).