5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide

C24H32FN3O4S — CID 142992000

IUPAC5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
SMILESC/C=C\C(C(=O)NC1CCC(NC(=O)c2cc(F)cnc2OC2CCSCC2)CC1)=C(/C)O
InChIInChI=1S/C24H32FN3O4S/c1-3-4-20(15(2)29)22(30)27-17-5-7-18(8-6-17)28-23(31)21-13-16(25)14-26-24(21)32-19-9-11-33-12-10-19/h3-4,13-14,17-19,29H,5-12H2,1-2H3,(H,27,30)(H,28,31)/b4-3-,20-15-
InChIKeyHMTNHYDXCCYEKZ-CSFGAOAQSA-N
MW477.60 g/mol
LogP4.06
Rot. Bonds7

About 5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide

5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide (PubChem CID 142992000) has the molecular formula C24H32FN3O4S and a molecular weight of 477.60 g/mol. Its IUPAC name is 5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
PubChem CID142992000
Molecular FormulaC24H32FN3O4S
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
SMILESC/C=C\C(C(=O)NC1CCC(NC(=O)c2cc(F)cnc2OC2CCSCC2)CC1)=C(/C)O
InChIInChI=1S/C24H32FN3O4S/c1-3-4-20(15(2)29)22(30)27-17-5-7-18(8-6-17)28-23(31)21-13-16(25)14-26-24(21)32-19-9-11-33-12-10-19/h3-4,13-14,17-19,29H,5-12H2,1-2H3,(H,27,30)(H,28,31)/b4-3-,20-15-
InChIKeyHMTNHYDXCCYEKZ-CSFGAOAQSA-N
XLogP4.06
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(R)-2-(4-fluorophenoxy)-N-(1-(thiophen-2-yl)ethyl)nicotinamide
CID 18734933
2-ethoxy-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 1478065
2-ethoxy-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 2080643
2-ethoxy-N-(2-fluorophenyl)pyridine-3-carboxamide
CID 2096181
2-ethoxy-N-(3-phenylsulfanylpropyl)pyridine-3-carboxamide
CID 2517314
2-ethoxy-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 4794993
N-cyclohexyl-2-[(4-fluorophenyl)methoxy]pyridine-3-carboxamide
CID 60145665
N-cycloheptyl-2-[(4-fluorophenyl)methoxy]pyridine-3-carboxamide
CID 60145666
2-[(4-fluorophenyl)methoxy]-N-(4-methylcyclohexyl)pyridine-3-carboxamide
CID 76332300
6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide
CID 2769143
2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide
CID 3749684
2-(4-fluorophenoxy)-N-propan-2-ylpyridine-3-carboxamide
CID 14555280

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide (CID 142992000) is 5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide is C/C=C\C(C(=O)NC1CCC(NC(=O)c2cc(F)cnc2OC2CCSCC2)CC1)=C(/C)O.
What is the InChIKey of 5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
The InChIKey is HMTNHYDXCCYEKZ-CSFGAOAQSA-N. The full InChI is InChI=1S/C24H32FN3O4S/c1-3-4-20(15(2)29)22(30)27-17-5-7-18(8-6-17)28-23(31)21-13-16(25)14-26-24(21)32-19-9-11-33-12-10-19/h3-4,13-14,17-19,29H,5-12H2,1-2H3,(H,27,30)(H,28,31)/b4-3-,20-15-.
What are the key properties of 5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide has a molecular weight of 477.60 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 142992000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).