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

C30H33FN4O4S — CID 123350647

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

N-(1-cyanopropyl)-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 123350647) has the molecular formula C30H33FN4O4S and a molecular weight of 564.68 g/mol. Its IUPAC name is N-(1-cyanopropyl)-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-(1-cyanopropyl)-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: 123350647
• Molecular Formula: C30H33FN4O4S
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.22
• IUPAC Name: N-(1-cyanopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
• SMILES: CCC(C#N)NC(=O)C1CCCCC1c1oc(-c2ccc(F)cc2)nc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C30H33FN4O4S/c1-2-23(19-32)33-29(36)26-6-4-3-5-25(26)28-27(34-30(39-28)21-7-11-22(31)12-8-21)20-9-13-24(14-10-20)35-15-17-40(37,38)18-16-35/h7-14,23,25-26H,2-6,15-18H2,1H3,(H,33,36)
• InChIKey: LSYQUHXWCHKKCT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-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-(1-cyanopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide (CID 123350647) is N-(1-cyanopropyl)-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-(1-cyanopropyl)-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-(1-cyanopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is CCC(C#N)NC(=O)C1CCCCC1c1oc(-c2ccc(F)cc2)nc1-c1ccc(N2CCS(=O)(=O)CC2)cc1.

What is the InChIKey of N-(1-cyanopropyl)-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 LSYQUHXWCHKKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4S/c1-2-23(19-32)33-29(36)26-6-4-3-5-25(26)28-27(34-30(39-28)21-7-11-22(31)12-8-21)20-9-13-24(14-10-20)35-15-17-40(37,38)18-16-35/h7-14,23,25-26H,2-6,15-18H2,1H3,(H,33,36).

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

N-(1-cyanopropyl)-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 564.68 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanopropyl)-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 123350647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).