N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide

C21H22N4O3S2 — CID 3205311

IUPACN'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide
SMILESO=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1
InChIInChI=1S/C21H22N4O3S2/c26-18(24-21-22-10-12-30-21)8-9-20(28)25(14-17-7-4-11-29-17)15-19(27)23-13-16-5-2-1-3-6-16/h1-7,10-12H,8-9,13-15H2,(H,23,27)(H,22,24,26)
InChIKeyZPVRVGRPRCCHFM-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.27
Rot. Bonds10

About N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide

N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide (PubChem CID 3205311) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide
PubChem CID3205311
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC NameN'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide
SMILESO=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1
InChIInChI=1S/C21H22N4O3S2/c26-18(24-21-22-10-12-30-21)8-9-20(28)25(14-17-7-4-11-29-17)15-19(27)23-13-16-5-2-1-3-6-16/h1-7,10-12H,8-9,13-15H2,(H,23,27)(H,22,24,26)
InChIKeyZPVRVGRPRCCHFM-UHFFFAOYSA-N
XLogP3.27
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
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N-(Benzylcarbamoyl-methyl)-N'-thiazol-2-yl-N-o-tolyl-succinamide
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N1-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N1-methyl-N4-(thiazol-2-yl)succinamide
CID 11304200
N-[(4-Fluoro-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N-(2-methoxy-ethyl)-N'-thiazol-2-yl-succinamide
CID 647693
4-[5-(4-methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-1,3-thiazol-2-ylbutanamide
CID 1345187
N-(3-Fluoro-phenyl)-N-(phenethylcarbamoyl-methyl)-N'-thiazol-2-yl-succinamide
CID 3205281
N-Cyclopentylcarbamoylmethyl-N-(2,4-dimethyl-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205389
N-Cyclopentylcarbamoylmethyl-N-(2,5-dimethyl-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205390
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
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Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide (CID 3205311) is N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The canonical SMILES for N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide is O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1.
What is the InChIKey of N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The InChIKey is ZPVRVGRPRCCHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c26-18(24-21-22-10-12-30-21)8-9-20(28)25(14-17-7-4-11-29-17)15-19(27)23-13-16-5-2-1-3-6-16/h1-7,10-12H,8-9,13-15H2,(H,23,27)(H,22,24,26).
What are the key properties of N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide has a molecular weight of 442.57 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide is sourced from PubChem (CID 3205311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).