5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide

C28H36FN3O5S — CID 11387227

IUPAC5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
SMILESCc1ccc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3OC3CCSCC3)CC2)c(OCCCO)c1
InChIInChI=1S/C28H36FN3O5S/c1-18-3-8-23(25(15-18)36-12-2-11-33)26(34)31-20-4-6-21(7-5-20)32-27(35)24-16-19(29)17-30-28(24)37-22-9-13-38-14-10-22/h3,8,15-17,20-22,33H,2,4-7,9-14H2,1H3,(H,31,34)(H,32,35)
InChIKeyPCHMJSIYFORWGI-UHFFFAOYSA-N
MW545.68 g/mol
LogP4.04
Rot. Bonds10

About 5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide

5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide (PubChem CID 11387227) has the molecular formula C28H36FN3O5S and a molecular weight of 545.68 g/mol. Its IUPAC name is 5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
PubChem CID11387227
Molecular FormulaC28H36FN3O5S
Molecular Weight545.68 g/mol
Exact Mass545.24
IUPAC Name5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
SMILESCc1ccc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3OC3CCSCC3)CC2)c(OCCCO)c1
InChIInChI=1S/C28H36FN3O5S/c1-18-3-8-23(25(15-18)36-12-2-11-33)26(34)31-20-4-6-21(7-5-20)32-27(35)24-16-19(29)17-30-28(24)37-22-9-13-38-14-10-22/h3,8,15-17,20-22,33H,2,4-7,9-14H2,1H3,(H,31,34)(H,32,35)
InChIKeyPCHMJSIYFORWGI-UHFFFAOYSA-N
XLogP4.04
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide (CID 11387227) is 5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide is Cc1ccc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3OC3CCSCC3)CC2)c(OCCCO)c1.
What is the InChIKey of 5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
The InChIKey is PCHMJSIYFORWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O5S/c1-18-3-8-23(25(15-18)36-12-2-11-33)26(34)31-20-4-6-21(7-5-20)32-27(35)24-16-19(29)17-30-28(24)37-22-9-13-38-14-10-22/h3,8,15-17,20-22,33H,2,4-7,9-14H2,1H3,(H,31,34)(H,32,35).
What are the key properties of 5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 11387227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).