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

C26H32N6O3S — CID 139030330

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

N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 139030330) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 139030330
• Molecular Formula: C26H32N6O3S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.23
• IUPAC Name: N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1ccccc1-n1cc(C(=O)NCc2ncc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)s2)cn1
• InChI: InChI=1S/C26H32N6O3S/c1-17-7-5-6-10-21(17)32-16-19(13-30-32)25(34)29-15-23-28-14-22(36-23)26(35)31-20(24(27)33)12-11-18-8-3-2-4-9-18/h5-7,10,13-14,16,18,20H,2-4,8-9,11-12,15H2,1H3,(H2,27,33)(H,29,34)(H,31,35)/t20-/m0/s1
• InChIKey: MYJMLFRMWQAWML-FQEVSTJZSA-N
• XLogP: 3.51
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide (CID 139030330) is N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-(2-methylphenyl)pyrazole-4-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-[[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide is Cc1ccccc1-n1cc(C(=O)NCc2ncc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)s2)cn1.

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

The InChIKey is MYJMLFRMWQAWML-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-17-7-5-6-10-21(17)32-16-19(13-30-32)25(34)29-15-23-28-14-22(36-23)26(35)31-20(24(27)33)12-11-18-8-3-2-4-9-18/h5-7,10,13-14,16,18,20H,2-4,8-9,11-12,15H2,1H3,(H2,27,33)(H,29,34)(H,31,35)/t20-/m0/s1.

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

N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 508.65 g/mol, XLogP of 3.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139030330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).