N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide

C25H30N6O3S — CID 155558659

About N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide

N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 155558659) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 155558659
• Molecular Formula: C25H30N6O3S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.21
• IUPAC Name: N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
• SMILES: NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)s1
• InChI: InChI=1S/C25H30N6O3S/c26-23(32)18(12-11-16-7-3-1-4-8-16)29-25(34)21-14-27-22(35-21)15-28-24(33)20-13-19(30-31-20)17-9-5-2-6-10-17/h2,5-6,9-10,13-14,16,18H,1,3-4,7-8,11-12,15H2,(H2,26,32)(H,28,33)(H,29,34)(H,30,31)/t18-/m0/s1
• InChIKey: TYPZYDUSOCLHJB-SFHVURJKSA-N
• XLogP: 3.41
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide (CID 155558659) is N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide is NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)s1.

What is the InChIKey of N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is TYPZYDUSOCLHJB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N6O3S/c26-23(32)18(12-11-16-7-3-1-4-8-16)29-25(34)21-14-27-22(35-21)15-28-24(33)20-13-19(30-31-20)17-9-5-2-6-10-17/h2,5-6,9-10,13-14,16,18H,1,3-4,7-8,11-12,15H2,(H2,26,32)(H,28,33)(H,29,34)(H,30,31)/t18-/m0/s1.

What are the key properties of N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide?

N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 3.41, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155558659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).