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

C19H24N4O4S — CID 648199

IUPACN'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCN(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C19H24N4O4S/c1-27-11-10-23(14-17(25)21-13-15-5-3-2-4-6-15)18(26)8-7-16(24)22-19-20-9-12-28-19/h2-6,9,12H,7-8,10-11,13-14H2,1H3,(H,21,25)(H,20,22,24)
InChIKeyWSSKMVJYRFZJQO-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.65
Rot. Bonds11

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

N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 648199) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID648199
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCN(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C19H24N4O4S/c1-27-11-10-23(14-17(25)21-13-15-5-3-2-4-6-15)18(26)8-7-16(24)22-19-20-9-12-28-19/h2-6,9,12H,7-8,10-11,13-14H2,1H3,(H,21,25)(H,20,22,24)
InChIKeyWSSKMVJYRFZJQO-UHFFFAOYSA-N
XLogP1.65
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 1870873
3-(4-Benzyl-piperazin-1-yl)-N-thiazol-2-yl-propionamide
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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
3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
CID 2082449
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-(2,5-dimethyl-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205390
N-Cyclopentylcarbamoylmethyl-N-(3,4-dimethyl-phenyl)-N'-thiazol-2-yl-succinamide
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Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 648199) is N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide is COCCN(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is WSSKMVJYRFZJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-27-11-10-23(14-17(25)21-13-15-5-3-2-4-6-15)18(26)8-7-16(24)22-19-20-9-12-28-19/h2-6,9,12H,7-8,10-11,13-14H2,1H3,(H,21,25)(H,20,22,24).
What are the key properties of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 404.49 g/mol, XLogP of 1.65, 11 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'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 648199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).