N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide

C21H24N2O2S — CID 88698124

IUPACN-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide
SMILESCC(=O)CC(Cc1ccccc1)C(=S)NCC(=O)NCc1ccccc1
InChIInChI=1S/C21H24N2O2S/c1-16(24)12-19(13-17-8-4-2-5-9-17)21(26)23-15-20(25)22-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyWVQWHEKTEDSKBH-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.06
Rot. Bonds9

About N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide

N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide (PubChem CID 88698124) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide
PubChem CID88698124
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide
SMILESCC(=O)CC(Cc1ccccc1)C(=S)NCC(=O)NCc1ccccc1
InChIInChI=1S/C21H24N2O2S/c1-16(24)12-19(13-17-8-4-2-5-9-17)21(26)23-15-20(25)22-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyWVQWHEKTEDSKBH-UHFFFAOYSA-N
XLogP3.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-benzylhexane-2,5-dione
CID 58379257
N-benzyl-2-(carbamothioylamino)acetamide
CID 86103801
3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid
CID 54881576
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
N-benzyl-2-(2-methylprop-2-enylamino)acetamide
CID 62331341
4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992924
N-[2-(benzylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 36895898
(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
CID 1112955
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
N-benzyl-2-hydrazinylacetamide
CID 15514349
sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate
CID 166273938
N-benzyl-2-[[2-(butan-2-ylamino)-2-oxoethyl]amino]acetamide
CID 60971680

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide?
The IUPAC name of N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide (CID 88698124) is N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide.
What is the SMILES notation for N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide?
The canonical SMILES for N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide is CC(=O)CC(Cc1ccccc1)C(=S)NCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide?
The InChIKey is WVQWHEKTEDSKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-16(24)12-19(13-17-8-4-2-5-9-17)21(26)23-15-20(25)22-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide?
N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide has a molecular weight of 368.50 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide is sourced from PubChem (CID 88698124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).