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

C25H30FN3O5S — CID 11156359

IUPAC5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
SMILESCOc1cc(O)ccc1C(=O)NC1CCC(NC(=O)c2cc(F)cnc2OC2CCSCC2)CC1
InChIInChI=1S/C25H30FN3O5S/c1-33-22-13-18(30)6-7-20(22)23(31)28-16-2-4-17(5-3-16)29-24(32)21-12-15(26)14-27-25(21)34-19-8-10-35-11-9-19/h6-7,12-14,16-17,19,30H,2-5,8-11H2,1H3,(H,28,31)(H,29,32)
InChIKeyZOMVOBHKZVBWJC-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.68
Rot. Bonds7

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

5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide (PubChem CID 11156359) has the molecular formula C25H30FN3O5S and a molecular weight of 503.60 g/mol. Its IUPAC name is 5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
PubChem CID11156359
Molecular FormulaC25H30FN3O5S
Molecular Weight503.60 g/mol
Exact Mass503.19
IUPAC Name5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
SMILESCOc1cc(O)ccc1C(=O)NC1CCC(NC(=O)c2cc(F)cnc2OC2CCSCC2)CC1
InChIInChI=1S/C25H30FN3O5S/c1-33-22-13-18(30)6-7-20(22)23(31)28-16-2-4-17(5-3-16)29-24(32)21-12-15(26)14-27-25(21)34-19-8-10-35-11-9-19/h6-7,12-14,16-17,19,30H,2-5,8-11H2,1H3,(H,28,31)(H,29,32)
InChIKeyZOMVOBHKZVBWJC-UHFFFAOYSA-N
XLogP3.68
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide (CID 11156359) is 5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide is COc1cc(O)ccc1C(=O)NC1CCC(NC(=O)c2cc(F)cnc2OC2CCSCC2)CC1.
What is the InChIKey of 5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
The InChIKey is ZOMVOBHKZVBWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O5S/c1-33-22-13-18(30)6-7-20(22)23(31)28-16-2-4-17(5-3-16)29-24(32)21-12-15(26)14-27-25(21)34-19-8-10-35-11-9-19/h6-7,12-14,16-17,19,30H,2-5,8-11H2,1H3,(H,28,31)(H,29,32).
What are the key properties of 5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 11156359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).