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

C30H29F3N4O4S — CID 118011070

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

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide (PubChem CID 118011070) has the molecular formula C30H29F3N4O4S and a molecular weight of 598.65 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide
• PubChem CID: 118011070
• Molecular Formula: C30H29F3N4O4S
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.19
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)C2CC(F)(F)CCC2c2oc(-c3ccc(F)cc3)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C30H29F3N4O4S/c31-21-5-1-20(2-6-21)28-35-25(19-3-7-22(8-4-19)37-13-15-42(39,40)16-14-37)26(41-28)23-9-10-30(32,33)17-24(23)27(38)36-29(18-34)11-12-29/h1-8,23-24H,9-17H2,(H,36,38)
• InChIKey: VVHRSHAVDIRTBV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
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-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide (CID 118011070) is N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide.

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

The canonical SMILES for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide is N#CC1(NC(=O)C2CC(F)(F)CCC2c2oc(-c3ccc(F)cc3)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.

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

The InChIKey is VVHRSHAVDIRTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O4S/c31-21-5-1-20(2-6-21)28-35-25(19-3-7-22(8-4-19)37-13-15-42(39,40)16-14-37)26(41-28)23-9-10-30(32,33)17-24(23)27(38)36-29(18-34)11-12-29/h1-8,23-24H,9-17H2,(H,36,38).

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

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide has a molecular weight of 598.65 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118011070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).