4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile

C24H22N6OS — CID 118633010

About 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile

4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 118633010) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile
• PubChem CID: 118633010
• Molecular Formula: C24H22N6OS
• Molecular Weight: 442.55 g/mol
• Exact Mass: 442.16
• IUPAC Name: 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile
• SMILES: Cn1cnc2cc(-c3sc(C(=O)N4CCC[C@@H](N)C4)nc3-c3ccc(C#N)cc3)ccc21
• InChI: InChI=1S/C24H22N6OS/c1-29-14-27-19-11-17(8-9-20(19)29)22-21(16-6-4-15(12-25)5-7-16)28-23(32-22)24(31)30-10-2-3-18(26)13-30/h4-9,11,14,18H,2-3,10,13,26H2,1H3/t18-/m1/s1
• InChIKey: MGIZMNQJAOCVPN-GOSISDBHSA-N
• XLogP: 3.80
• TPSA: 100.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile?

The IUPAC name of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile (CID 118633010) is 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile.

What is the SMILES notation for 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile?

The canonical SMILES for 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile is Cn1cnc2cc(-c3sc(C(=O)N4CCC[C@@H](N)C4)nc3-c3ccc(C#N)cc3)ccc21.

What is the InChIKey of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile?

The InChIKey is MGIZMNQJAOCVPN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-29-14-27-19-11-17(8-9-20(19)29)22-21(16-6-4-15(12-25)5-7-16)28-23(32-22)24(31)30-10-2-3-18(26)13-30/h4-9,11,14,18H,2-3,10,13,26H2,1H3/t18-/m1/s1.

What are the key properties of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile?

4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 442.55 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 118633010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).