1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide

C24H32N6O2S — CID 44716223

About 1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide

1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide (PubChem CID 44716223) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide
• PubChem CID: 44716223
• Molecular Formula: C24H32N6O2S
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.23
• IUPAC Name: 1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(C(=O)[C@H]2CN3CCC2C[C@@H]3Cn2cc(CSc3ccccc3)nn2)CC1
• InChI: InChI=1S/C24H32N6O2S/c25-23(31)17-6-9-28(10-7-17)24(32)22-15-29-11-8-18(22)12-20(29)14-30-13-19(26-27-30)16-33-21-4-2-1-3-5-21/h1-5,13,17-18,20,22H,6-12,14-16H2,(H2,25,31)/t18?,20-,22+/m1/s1
• InChIKey: BWMLZPUICXXXRJ-DLJNSJNUSA-N
• XLogP: 2.00
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide (CID 44716223) is 1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)[C@H]2CN3CCC2C[C@@H]3Cn2cc(CSc3ccccc3)nn2)CC1.

What is the InChIKey of 1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide?

The InChIKey is BWMLZPUICXXXRJ-DLJNSJNUSA-N. The full InChI is InChI=1S/C24H32N6O2S/c25-23(31)17-6-9-28(10-7-17)24(32)22-15-29-11-8-18(22)12-20(29)14-30-13-19(26-27-30)16-33-21-4-2-1-3-5-21/h1-5,13,17-18,20,22H,6-12,14-16H2,(H2,25,31)/t18?,20-,22+/m1/s1.

What are the key properties of 1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide?

1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 468.63 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 44716223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).