N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide

C23H31N7O2S — CID 22893109

About N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide (PubChem CID 22893109) has the molecular formula C23H31N7O2S and a molecular weight of 469.62 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide
• PubChem CID: 22893109
• Molecular Formula: C23H31N7O2S
• Molecular Weight: 469.62 g/mol
• Exact Mass: 469.23
• IUPAC Name: N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(Nc2nc(CN3CCNCC3)cs2)cc1)C(=O)NCC#N
• InChI: InChI=1S/C23H31N7O2S/c1-16(2)13-20(22(32)26-8-7-24)29-21(31)17-3-5-18(6-4-17)27-23-28-19(15-33-23)14-30-11-9-25-10-12-30/h3-6,15-16,20,25H,8-14H2,1-2H3,(H,26,32)(H,27,28)(H,29,31)/t20-/m0/s1
• InChIKey: NDSARHPUFHCRDZ-FQEVSTJZSA-N
• XLogP: 2.08
• TPSA: 122.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.62
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
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]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide?

The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide (CID 22893109) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide.

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

The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide is CC(C)C[C@H](NC(=O)c1ccc(Nc2nc(CN3CCNCC3)cs2)cc1)C(=O)NCC#N.

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

The InChIKey is NDSARHPUFHCRDZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N7O2S/c1-16(2)13-20(22(32)26-8-7-24)29-21(31)17-3-5-18(6-4-17)27-23-28-19(15-33-23)14-30-11-9-25-10-12-30/h3-6,15-16,20,25H,8-14H2,1-2H3,(H,26,32)(H,27,28)(H,29,31)/t20-/m0/s1.

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

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide has a molecular weight of 469.62 g/mol, XLogP of 2.08, 10 rotatable bonds, 4 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]-4-[[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]amino]benzamide is sourced from PubChem (CID 22893109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).