N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide

C22H28N4O3S — CID 3205390

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c1
InChIInChI=1S/C22H28N4O3S/c1-15-7-8-16(2)18(13-15)26(14-20(28)24-17-5-3-4-6-17)21(29)10-9-19(27)25-22-23-11-12-30-22/h7-8,11-13,17H,3-6,9-10,14H2,1-2H3,(H,24,28)(H,23,25,27)
InChIKeyVCRJQTBKBSFISA-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.57
Rot. Bonds8

About N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205390) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205390
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c1
InChIInChI=1S/C22H28N4O3S/c1-15-7-8-16(2)18(13-15)26(14-20(28)24-17-5-3-4-6-17)21(29)10-9-19(27)25-22-23-11-12-30-22/h7-8,11-13,17H,3-6,9-10,14H2,1-2H3,(H,24,28)(H,23,25,27)
InChIKeyVCRJQTBKBSFISA-UHFFFAOYSA-N
XLogP3.57
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-5-(methylcarbamoyl)phenyl)-2-(((1R)-1-methylpropyl)amino)-1,3-thiazole-5-carboxamide
CID 11427975
1-(2,5-dimethylphenyl)-6-oxo-N-(1,3-thiazol-2-yl)-4,5-dihydropyridazine-3-carboxamide
CID 4883117
N-(Benzylcarbamoyl-methyl)-N'-thiazol-2-yl-N-o-tolyl-succinamide
CID 3205284
2-(isopropylamino)-N-(2-methyl-5-(methylcarbamoyl)phenyl)thiazole-5-carboxamide
CID 11256035
1-(4-ethylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 648907
3-(butanoylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 882378
3-(2-ethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 977043
N-(3-Fluoro-phenyl)-N-(phenethylcarbamoyl-methyl)-N'-thiazol-2-yl-succinamide
CID 3205281
N-(Benzylcarbamoyl-methyl)-N'-thiazol-2-yl-N-thiophen-2-ylmethyl-succinamide
CID 3205311
N-Cyclopentylcarbamoylmethyl-N-(2,4-dimethyl-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205389
N-Cyclopentylcarbamoylmethyl-N-(3,4-dimethyl-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205391
N-(Isopropylcarbamoyl-methyl)-N'-thiazol-2-yl-N-m-tolyl-succinamide
CID 3205462

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205390) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is VCRJQTBKBSFISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15-7-8-16(2)18(13-15)26(14-20(28)24-17-5-3-4-6-17)21(29)10-9-19(27)25-22-23-11-12-30-22/h7-8,11-13,17H,3-6,9-10,14H2,1-2H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 428.56 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).