N'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C21H28N4O3S — CID 3205661

IUPACN'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)CCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C21H28N4O3S/c1-16(2)10-11-22-19(27)15-25(14-17-6-4-3-5-7-17)20(28)9-8-18(26)24-21-23-12-13-29-21/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyZJPRVFCWRJEOON-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.05
Rot. Bonds11

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

N'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205661) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205661
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)CCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C21H28N4O3S/c1-16(2)10-11-22-19(27)15-25(14-17-6-4-3-5-7-17)20(28)9-8-18(26)24-21-23-12-13-29-21/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyZJPRVFCWRJEOON-UHFFFAOYSA-N
XLogP3.05
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

H3B-120
CID 132355378
(2S)-2-[(benzylcarbamoyl)amino]-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide
CID 16098903
3-(4-Benzyl-piperazin-1-yl)-N-thiazol-2-yl-propionamide
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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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CID 6461926
N-(Benzylcarbamoyl-methyl)-N'-thiazol-2-yl-N-o-tolyl-succinamide
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1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-benzylpiperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205661) is N'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is CC(C)CCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is ZJPRVFCWRJEOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-16(2)10-11-22-19(27)15-25(14-17-6-4-3-5-7-17)20(28)9-8-18(26)24-21-23-12-13-29-21/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,22,27)(H,23,24,26).
What are the key properties of N'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 416.55 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).