N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

C19H24N4O3S — CID 3205462

IUPACN'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1cccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)c1
InChIInChI=1S/C19H24N4O3S/c1-13(2)21-17(25)12-23(15-6-4-5-14(3)11-15)18(26)8-7-16(24)22-19-20-9-10-27-19/h4-6,9-11,13H,7-8,12H2,1-3H3,(H,21,25)(H,20,22,24)
InChIKeyXATKOKOBFMMITC-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.73
Rot. Bonds8

About N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205462) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205462
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1cccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)c1
InChIInChI=1S/C19H24N4O3S/c1-13(2)21-17(25)12-23(15-6-4-5-14(3)11-15)18(26)8-7-16(24)22-19-20-9-10-27-19/h4-6,9-11,13H,7-8,12H2,1-3H3,(H,21,25)(H,20,22,24)
InChIKeyXATKOKOBFMMITC-UHFFFAOYSA-N
XLogP2.73
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-thiazol-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
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1-(4-Methylphenyl)-3-(1,3-thiazol-2-yl)urea
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2-(4-(4-fluorophenyl)piperazin-1-yl)-N-(1,3-thiazol-2-yl)acetamide
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2-fluoro-N-[3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205462) is N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is Cc1cccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)c1.
What is the InChIKey of N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is XATKOKOBFMMITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-13(2)21-17(25)12-23(15-6-4-5-14(3)11-15)18(26)8-7-16(24)22-19-20-9-10-27-19/h4-6,9-11,13H,7-8,12H2,1-3H3,(H,21,25)(H,20,22,24).
What are the key properties of N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 388.49 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).