N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide

C24H28N4O3S — CID 93306756

IUPACN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2OC)n1
InChIInChI=1S/C24H28N4O3S/c1-4-16(2)25-22(29)19(14-17-10-6-5-7-11-17)26-23(30)20-15-32-24(28-20)27-18-12-8-9-13-21(18)31-3/h5-13,15-16,19H,4,14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t16-,19+/m1/s1
InChIKeyCOTOUOQKEXSOSN-APWZRJJASA-N
MW452.58 g/mol
LogP4.15
Rot. Bonds10

About N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide (PubChem CID 93306756) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide
PubChem CID93306756
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2OC)n1
InChIInChI=1S/C24H28N4O3S/c1-4-16(2)25-22(29)19(14-17-10-6-5-7-11-17)26-23(30)20-15-32-24(28-20)27-18-12-8-9-13-21(18)31-3/h5-13,15-16,19H,4,14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t16-,19+/m1/s1
InChIKeyCOTOUOQKEXSOSN-APWZRJJASA-N
XLogP4.15
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 42813227
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
CID 94013696
2-(2-methoxyanilino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 42814325
2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
CID 42813509
2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
CID 83280073
2-[(2-methoxyphenyl)carbamoylamino]-3-phenyl-N-(1-phenylethyl)propanamide
CID 42701995
1-butan-2-yl-3-(2-methoxyphenyl)urea
CID 19167871
phenyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 126010648
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide
CID 46853770
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366724
N-butan-2-yl-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948151
2-chloro-N-[(2R)-1-(2-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 144901028

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide (CID 93306756) is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2OC)n1.
What is the InChIKey of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide?
The InChIKey is COTOUOQKEXSOSN-APWZRJJASA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-4-16(2)25-22(29)19(14-17-10-6-5-7-11-17)26-23(30)20-15-32-24(28-20)27-18-12-8-9-13-21(18)31-3/h5-13,15-16,19H,4,14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t16-,19+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide?
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93306756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).