2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide

C21H28N2O2S — CID 3668488

IUPAC2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCC(C)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(C)=O
InChIInChI=1S/C21H28N2O2S/c1-5-16(2)23(18(4)24)15-21(25)22(13-19-9-7-6-8-10-19)14-20-12-11-17(3)26-20/h6-12,16H,5,13-15H2,1-4H3
InChIKeyKKSSWCREDMJEDI-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.23
Rot. Bonds8

About 2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3668488) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID3668488
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCC(C)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(C)=O
InChIInChI=1S/C21H28N2O2S/c1-5-16(2)23(18(4)24)15-21(25)22(13-19-9-7-6-8-10-19)14-20-12-11-17(3)26-20/h6-12,16H,5,13-15H2,1-4H3
InChIKeyKKSSWCREDMJEDI-UHFFFAOYSA-N
XLogP4.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide
CID 7271354
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide
CID 7416953
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7337704
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide
CID 4597645
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-chlorobenzamide
CID 5161438
N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3649783
N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5017970
N-[(2S)-butan-2-yl]-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 92965312
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide
CID 92948401
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide
CID 92955375
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
CID 1059749
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-2-methylpropanamide
CID 3892884

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3668488) is 2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(C)=O.
What is the InChIKey of 2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is KKSSWCREDMJEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-5-16(2)23(18(4)24)15-21(25)22(13-19-9-7-6-8-10-19)14-20-12-11-17(3)26-20/h6-12,16H,5,13-15H2,1-4H3.
What are the key properties of 2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide?
2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 372.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3668488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).