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

C22H27N7O3S — CID 155524399

IUPACN-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)CC[C@H](NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2N)s1)C(N)=O
InChIInChI=1S/C22H27N7O3S/c1-13(2)8-9-16(20(24)30)28-22(32)17-11-25-18(33-17)12-26-21(31)15-10-27-29(19(15)23)14-6-4-3-5-7-14/h3-7,10-11,13,16H,8-9,12,23H2,1-2H3,(H2,24,30)(H,26,31)(H,28,32)/t16-/m0/s1
InChIKeyCZAWAFOUKZUPDT-INIZCTEOSA-N
MW469.57 g/mol
LogP1.86
Rot. Bonds10

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

N-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 155524399) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
PubChem CID155524399
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC NameN-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)CC[C@H](NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2N)s1)C(N)=O
InChIInChI=1S/C22H27N7O3S/c1-13(2)8-9-16(20(24)30)28-22(32)17-11-25-18(33-17)12-26-21(31)15-10-27-29(19(15)23)14-6-4-3-5-7-14/h3-7,10-11,13,16H,8-9,12,23H2,1-2H3,(H2,24,30)(H,26,31)(H,28,32)/t16-/m0/s1
InChIKeyCZAWAFOUKZUPDT-INIZCTEOSA-N
XLogP1.86
TPSA158.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343584
1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90348934
2-(isopropylamino)-N-(2-methyl-5-((1-methyl-1H-pyrazol-5-yl)carbamoyl)phenyl)thiazole-5-carboxamide
CID 11395429
(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73349343
(2S)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73353862
(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73353863
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
2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-N-cyclopropyl-1,3-thiazole-5-carboxamide
CID 155517577
N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
CID 155546292
N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
CID 155560224
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]pyrazole-4-carboxamide
CID 56836261

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide (CID 155524399) is N-[(2S)-1-amino-5-methyl-1-oxohexan-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-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide is CC(C)CC[C@H](NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2N)s1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is CZAWAFOUKZUPDT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-13(2)8-9-16(20(24)30)28-22(32)17-11-25-18(33-17)12-26-21(31)15-10-27-29(19(15)23)14-6-4-3-5-7-14/h3-7,10-11,13,16H,8-9,12,23H2,1-2H3,(H2,24,30)(H,26,31)(H,28,32)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide?
N-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 1.86, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155524399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).