N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide

C34H39FN4O4S — CID 123225326

About N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide

N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide (PubChem CID 123225326) has the molecular formula C34H39FN4O4S and a molecular weight of 618.78 g/mol. Its IUPAC name is N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
• PubChem CID: 123225326
• Molecular Formula: C34H39FN4O4S
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.27
• IUPAC Name: N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
• SMILES: N#CC(NC(=O)C1CCCCC1c1oc(-c2ccc(F)cc2)nc1-c1ccc(N2CCS(=O)(=O)CC2)cc1)C1CCCCC1
• InChI: InChI=1S/C34H39FN4O4S/c35-26-14-10-25(11-15-26)34-38-31(24-12-16-27(17-13-24)39-18-20-44(41,42)21-19-39)32(43-34)28-8-4-5-9-29(28)33(40)37-30(22-36)23-6-2-1-3-7-23/h10-17,23,28-30H,1-9,18-21H2,(H,37,40)
• InChIKey: OHCBCTBMPSRYGQ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?

The IUPAC name of N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide (CID 123225326) is N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is N#CC(NC(=O)C1CCCCC1c1oc(-c2ccc(F)cc2)nc1-c1ccc(N2CCS(=O)(=O)CC2)cc1)C1CCCCC1.

What is the InChIKey of N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?

The InChIKey is OHCBCTBMPSRYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O4S/c35-26-14-10-25(11-15-26)34-38-31(24-12-16-27(17-13-24)39-18-20-44(41,42)21-19-39)32(43-34)28-8-4-5-9-29(28)33(40)37-30(22-36)23-6-2-1-3-7-23/h10-17,23,28-30H,1-9,18-21H2,(H,37,40).

What are the key properties of N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?

N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide has a molecular weight of 618.78 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123225326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).