N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

C22H35N7O2S — CID 87953375

About N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 87953375) has the molecular formula C22H35N7O2S and a molecular weight of 461.64 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• PubChem CID: 87953375
• Molecular Formula: C22H35N7O2S
• Molecular Weight: 461.64 g/mol
• Exact Mass: 461.26
• IUPAC Name: N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)C1CCN(Cc2csc(N3CCNCC3)n2)CC1)C(=O)NCC#N
• InChI: InChI=1S/C22H35N7O2S/c1-16(2)13-19(21(31)25-6-5-23)27-20(30)17-3-9-28(10-4-17)14-18-15-32-22(26-18)29-11-7-24-8-12-29/h15-17,19,24H,3-4,6-14H2,1-2H3,(H,25,31)(H,27,30)/t19-/m0/s1
• InChIKey: NKACTPSRYJBAAN-IBGZPJMESA-N
• XLogP: 0.94
• TPSA: 113.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.64
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?

The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide (CID 87953375) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide is CC(C)C[C@H](NC(=O)C1CCN(Cc2csc(N3CCNCC3)n2)CC1)C(=O)NCC#N.

What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?

The InChIKey is NKACTPSRYJBAAN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35N7O2S/c1-16(2)13-19(21(31)25-6-5-23)27-20(30)17-3-9-28(10-4-17)14-18-15-32-22(26-18)29-11-7-24-8-12-29/h15-17,19,24H,3-4,6-14H2,1-2H3,(H,25,31)(H,27,30)/t19-/m0/s1.

What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 461.64 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 87953375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).