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

C24H28N4O2S — CID 94013696

IUPACN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2cccc(C)c2)n1
InChIInChI=1S/C24H28N4O2S/c1-4-17(3)25-22(29)20(14-18-10-6-5-7-11-18)27-23(30)21-15-31-24(28-21)26-19-12-8-9-16(2)13-19/h5-13,15,17,20H,4,14H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t17-,20-/m1/s1
InChIKeyJEUCSLVXXLETFQ-YLJYHZDGSA-N
MW436.58 g/mol
LogP4.45
Rot. Bonds9

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

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide (PubChem CID 94013696) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
PubChem CID94013696
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2cccc(C)c2)n1
InChIInChI=1S/C24H28N4O2S/c1-4-17(3)25-22(29)20(14-18-10-6-5-7-11-18)27-23(30)21-15-31-24(28-21)26-19-12-8-9-16(2)13-19/h5-13,15,17,20H,4,14H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t17-,20-/m1/s1
InChIKeyJEUCSLVXXLETFQ-YLJYHZDGSA-N
XLogP4.45
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 93306756
2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
CID 83280073
2-(3-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4030631
2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 42795716
N-(2-hydroxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
CID 25246908
N-butan-2-yl-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948151
N-butan-2-yl-6-(3-methylanilino)pyridazine-3-carboxamide
CID 109111624
N-benzyl-2-(3-methylanilino)-N-[3-oxo-3-(propylamino)propyl]-1,3-thiazole-4-carboxamide
CID 46136429
1-(2-anilino-1,3-thiazol-4-yl)propan-1-one
CID 58966318
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366724
ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide (CID 94013696) is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide is CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2cccc(C)c2)n1.
What is the InChIKey of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide?
The InChIKey is JEUCSLVXXLETFQ-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-4-17(3)25-22(29)20(14-18-10-6-5-7-11-18)27-23(30)21-15-31-24(28-21)26-19-12-8-9-16(2)13-19/h5-13,15,17,20H,4,14H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t17-,20-/m1/s1.
What are the key properties of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide?
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(3-methylanilino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 94013696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).