N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide

C25H38F2N4O3S — CID 177148519

About N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide

N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide (PubChem CID 177148519) has the molecular formula C25H38F2N4O3S and a molecular weight of 512.67 g/mol. Its IUPAC name is N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide
• PubChem CID: 177148519
• Molecular Formula: C25H38F2N4O3S
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.26
• IUPAC Name: N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide
• SMILES: CSN1C2CCC1CC(NC(=O)c1cc(C3COC3)on1)C2.FC1(F)CC1CNC1CCCCC1
• InChI: InChI=1S/C15H21N3O3S.C10H17F2N/c1-22-18-11-2-3-12(18)5-10(4-11)16-15(19)13-6-14(21-17-13)9-7-20-8-9;11-10(12)6-8(10)7-13-9-4-2-1-3-5-9/h6,9-12H,2-5,7-8H2,1H3,(H,16,19);8-9,13H,1-7H2
• InChIKey: KPWLJTWFVFPZES-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide (CID 177148519) is N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide is CSN1C2CCC1CC(NC(=O)c1cc(C3COC3)on1)C2.FC1(F)CC1CNC1CCCCC1.

What is the InChIKey of N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?

The InChIKey is KPWLJTWFVFPZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.C10H17F2N/c1-22-18-11-2-3-12(18)5-10(4-11)16-15(19)13-6-14(21-17-13)9-7-20-8-9;11-10(12)6-8(10)7-13-9-4-2-1-3-5-9/h6,9-12H,2-5,7-8H2,1H3,(H,16,19);8-9,13H,1-7H2.

What are the key properties of N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?

N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 512.67 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,2-difluorocyclopropyl)methyl]cyclohexanamine;N-(8-methylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 177148519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).