N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide

C16H22N2O2S2 — CID 78773214

IUPACN-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
SMILESCCC(C)C(NC(=O)c1ccc(C2SCCS2)cc1)C(N)=O
InChIInChI=1S/C16H22N2O2S2/c1-3-10(2)13(14(17)19)18-15(20)11-4-6-12(7-5-11)16-21-8-9-22-16/h4-7,10,13,16H,3,8-9H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeySALAOKMAUBWEHU-UHFFFAOYSA-N
MW338.50 g/mol
LogP2.80
Rot. Bonds6

About N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide

N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide (PubChem CID 78773214) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
PubChem CID78773214
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC NameN-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
SMILESCCC(C)C(NC(=O)c1ccc(C2SCCS2)cc1)C(N)=O
InChIInChI=1S/C16H22N2O2S2/c1-3-10(2)13(14(17)19)18-15(20)11-4-6-12(7-5-11)16-21-8-9-22-16/h4-7,10,13,16H,3,8-9H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeySALAOKMAUBWEHU-UHFFFAOYSA-N
XLogP2.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-iodobenzamide
CID 78773250
4-(1,3-dithiolan-2-yl)-N-methoxybenzamide
CID 27745104
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744263
3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid
CID 119347784
N-(dicyclopropylmethyl)-4-(1,3-dithiolan-2-yl)benzamide
CID 36573754
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968
2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid
CID 119199136
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide;hydrochloride
CID 119607023
4-(1,3-dithiolan-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907180
N-(2-amino-1-cyclohexylethyl)-4-(1,3-dithiolan-2-yl)benzamide;hydrochloride
CID 119590390
4-(1,3-dithiolan-2-yl)-N-[(2R)-2-phenylbutyl]benzamide
CID 26702921
propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate
CID 26199145

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide (CID 78773214) is N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide is CCC(C)C(NC(=O)c1ccc(C2SCCS2)cc1)C(N)=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide?
The InChIKey is SALAOKMAUBWEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-3-10(2)13(14(17)19)18-15(20)11-4-6-12(7-5-11)16-21-8-9-22-16/h4-7,10,13,16H,3,8-9H2,1-2H3,(H2,17,19)(H,18,20).
What are the key properties of N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide?
N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide has a molecular weight of 338.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide is sourced from PubChem (CID 78773214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).