(3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C19H20ClN7O2 — CID 176677501

About (3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

(3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176677501) has the molecular formula C19H20ClN7O2 and a molecular weight of 413.87 g/mol. Its IUPAC name is (3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
• PubChem CID: 176677501
• Molecular Formula: C19H20ClN7O2
• Molecular Weight: 413.87 g/mol
• Exact Mass: 413.14
• IUPAC Name: (3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
• SMILES: Cc1nnc(C23CC(C[C@H](C)C2)N3C(=O)Nc2ccc(Cl)c(-n3nccn3)c2)o1
• InChI: InChI=1S/C19H20ClN7O2/c1-11-7-14-10-19(9-11,17-25-24-12(2)29-17)26(14)18(28)23-13-3-4-15(20)16(8-13)27-21-5-6-22-27/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,23,28)/t11-,14?,19?/m0/s1
• InChIKey: PNTDSYWVDZAAFT-MPAIFJNDSA-N
• XLogP: 3.54
• TPSA: 101.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.87
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The IUPAC name of (3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176677501) is (3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

What is the SMILES notation for (3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The canonical SMILES for (3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1nnc(C23CC(C[C@H](C)C2)N3C(=O)Nc2ccc(Cl)c(-n3nccn3)c2)o1.

What is the InChIKey of (3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The InChIKey is PNTDSYWVDZAAFT-MPAIFJNDSA-N. The full InChI is InChI=1S/C19H20ClN7O2/c1-11-7-14-10-19(9-11,17-25-24-12(2)29-17)26(14)18(28)23-13-3-4-15(20)16(8-13)27-21-5-6-22-27/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,23,28)/t11-,14?,19?/m0/s1.

What are the key properties of (3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

(3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 413.87 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176677501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).