3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide

C16H22N2O2S — CID 135089627

IUPAC3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide
SMILESCN1CC(NC(=O)CCSCc2ccccc2)CCC1=O
InChIInChI=1S/C16H22N2O2S/c1-18-11-14(7-8-16(18)20)17-15(19)9-10-21-12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,17,19)
InChIKeyWIJLREOBUGCOGT-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.05
Rot. Bonds6

About 3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide

3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide (PubChem CID 135089627) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide
PubChem CID135089627
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide
SMILESCN1CC(NC(=O)CCSCc2ccccc2)CCC1=O
InChIInChI=1S/C16H22N2O2S/c1-18-11-14(7-8-16(18)20)17-15(19)9-10-21-12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,17,19)
InChIKeyWIJLREOBUGCOGT-UHFFFAOYSA-N
XLogP2.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid
CID 64655943
3-(4-aminophenyl)-N-(1-methyl-6-oxopiperidin-3-yl)propanamide
CID 64655886
2-[4-(aminomethyl)phenyl]-N-(1-methyl-6-oxopiperidin-3-yl)acetamide
CID 64656494
(2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide
CID 72921123
3-ethoxy-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]propanamide
CID 124575480
1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea
CID 126435010
1-[(3S)-1-methyl-6-oxopiperidin-3-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea
CID 124852141
2-[3-(2-aminoethoxy)phenyl]-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]acetamide
CID 126442191
N-[(3S)-1-methyl-6-oxopiperidin-3-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 95632580
N-(1-methyl-6-oxopiperidin-3-yl)-3-(4-propoxyphenyl)propanamide
CID 71994599
tert-butyl 4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoate
CID 106707504
2-amino-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
CID 64655074

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide?
The IUPAC name of 3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide (CID 135089627) is 3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide is CN1CC(NC(=O)CCSCc2ccccc2)CCC1=O.
What is the InChIKey of 3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide?
The InChIKey is WIJLREOBUGCOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-18-11-14(7-8-16(18)20)17-15(19)9-10-21-12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,17,19).
What are the key properties of 3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide?
3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide has a molecular weight of 306.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide is sourced from PubChem (CID 135089627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).