N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide

C24H29N7O3S — CID 155514077

About N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide

N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 155514077) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 155514077
• Molecular Formula: C24H29N7O3S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.21
• IUPAC Name: N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
• SMILES: NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2N)s1
• InChI: InChI=1S/C24H29N7O3S/c25-21-17(12-29-31(21)16-9-5-2-6-10-16)23(33)28-14-20-27-13-19(35-20)24(34)30-18(22(26)32)11-15-7-3-1-4-8-15/h2,5-6,9-10,12-13,15,18H,1,3-4,7-8,11,14,25H2,(H2,26,32)(H,28,33)(H,30,34)/t18-/m0/s1
• InChIKey: PKNAVBBYRNLJDU-SFHVURJKSA-N
• XLogP: 2.40
• TPSA: 158.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide (CID 155514077) is N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide is NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2N)s1.

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

The InChIKey is PKNAVBBYRNLJDU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N7O3S/c25-21-17(12-29-31(21)16-9-5-2-6-10-16)23(33)28-14-20-27-13-19(35-20)24(34)30-18(22(26)32)11-15-7-3-1-4-8-15/h2,5-6,9-10,12-13,15,18H,1,3-4,7-8,11,14,25H2,(H2,26,32)(H,28,33)(H,30,34)/t18-/m0/s1.

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

N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 2.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155514077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).