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

C25H30N6O3S — CID 155546292

IUPACN-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
SMILESNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2)s1
InChIInChI=1S/C25H30N6O3S/c26-23(32)20(12-11-17-7-3-1-4-8-17)30-25(34)21-14-27-22(35-21)15-28-24(33)18-13-29-31(16-18)19-9-5-2-6-10-19/h2,5-6,9-10,13-14,16-17,20H,1,3-4,7-8,11-12,15H2,(H2,26,32)(H,28,33)(H,30,34)/t20-/m0/s1
InChIKeyHHFKNJQDPUOHBJ-FQEVSTJZSA-N
MW494.62 g/mol
LogP3.20
Rot. Bonds10

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

N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 155546292) 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-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
PubChem CID155546292
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC NameN-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
SMILESNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2)s1
InChIInChI=1S/C25H30N6O3S/c26-23(32)20(12-11-17-7-3-1-4-8-17)30-25(34)21-14-27-22(35-21)15-28-24(33)18-13-29-31(16-18)19-9-5-2-6-10-19/h2,5-6,9-10,13-14,16-17,20H,1,3-4,7-8,11-12,15H2,(H2,26,32)(H,28,33)(H,30,34)/t20-/m0/s1
InChIKeyHHFKNJQDPUOHBJ-FQEVSTJZSA-N
XLogP3.20
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(1-phenylpyrazole-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-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide (CID 155546292) is N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(1-phenylpyrazole-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-phenylpyrazole-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-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide is NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2)s1.
What is the InChIKey of N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is HHFKNJQDPUOHBJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N6O3S/c26-23(32)20(12-11-17-7-3-1-4-8-17)30-25(34)21-14-27-22(35-21)15-28-24(33)18-13-29-31(16-18)19-9-5-2-6-10-19/h2,5-6,9-10,13-14,16-17,20H,1,3-4,7-8,11-12,15H2,(H2,26,32)(H,28,33)(H,30,34)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide?
N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 3.20, 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-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155546292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).