N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C16H25N3O2S — CID 119496086

IUPACN-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)NCCC(C)N
InChIInChI=1S/C16H25N3O2S/c1-12(17)8-10-18-16(21)14(9-11-22-2)19-15(20)13-6-4-3-5-7-13/h3-7,12,14H,8-11,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyCSYCJMAJMKZEEW-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.39
Rot. Bonds9

About N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 119496086) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID119496086
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC NameN-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)NCCC(C)N
InChIInChI=1S/C16H25N3O2S/c1-12(17)8-10-18-16(21)14(9-11-22-2)19-15(20)13-6-4-3-5-7-13/h3-7,12,14H,8-11,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyCSYCJMAJMKZEEW-UHFFFAOYSA-N
XLogP1.39
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119640798
4-ethyl-N-[4-methylsulfanyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2973766
N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7304186
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 34872704
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43050505

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 119496086) is N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1)C(=O)NCCC(C)N.
What is the InChIKey of N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is CSYCJMAJMKZEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-12(17)8-10-18-16(21)14(9-11-22-2)19-15(20)13-6-4-3-5-7-13/h3-7,12,14H,8-11,17H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 323.46 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 119496086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).