2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile

C17H23N3OS — CID 95970998

IUPAC2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile
SMILESCN(CCCSCC#N)[C@@H]1CCCN(c2ccccc2)C1=O
InChIInChI=1S/C17H23N3OS/c1-19(11-6-13-22-14-10-18)16-9-5-12-20(17(16)21)15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9,11-14H2,1H3/t16-/m1/s1
InChIKeyZFLDDLZLDBTNOZ-MRXNPFEDSA-N
MW317.46 g/mol
LogP2.76
Rot. Bonds7

About 2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile

2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile (PubChem CID 95970998) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile
PubChem CID95970998
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile
SMILESCN(CCCSCC#N)[C@@H]1CCCN(c2ccccc2)C1=O
InChIInChI=1S/C17H23N3OS/c1-19(11-6-13-22-14-10-18)16-9-5-12-20(17(16)21)15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9,11-14H2,1H3/t16-/m1/s1
InChIKeyZFLDDLZLDBTNOZ-MRXNPFEDSA-N
XLogP2.76
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxyethyl(methyl)amino]-1-phenylpyrrolidin-2-one
CID 111544278
3-[methyl(piperidin-4-ylmethyl)amino]-1-phenylpiperidin-2-one
CID 119931878
3-[methyl-(2-oxo-1-phenylpyrrolidin-3-yl)amino]propanoic acid
CID 119958678
4-amino-N-methyl-N-(2-oxo-1-phenylpiperidin-3-yl)butanamide
CID 119328406
(3R)-3-[methyl-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]amino]-1-phenylpiperidin-2-one
CID 124621246
N-methyl-4-(methylamino)-N-(2-oxo-1-phenylpiperidin-3-yl)butanamide
CID 119792209
N-methyl-4-(methylamino)-N-(2-oxo-1-phenylpiperidin-3-yl)butanamide;hydrochloride
CID 119792208
(2S,5R)-5-(aminomethyl)-N-methyl-N-(2-oxo-1-phenylpiperidin-3-yl)oxolane-2-carboxamide
CID 120793912
1-hydroxy-N-methyl-N-(2-oxo-1-phenylpiperidin-3-yl)cyclopentane-1-carboxamide
CID 111389802
1-amino-N-methyl-N-(2-oxo-1-phenylpiperidin-3-yl)cyclopropane-1-carboxamide
CID 119792199
4-(dimethylamino)-N-methyl-N-(2-oxo-1-phenylpiperidin-3-yl)benzenesulfonamide
CID 86807763
2-amino-N-methyl-N-(2-oxo-1-phenylpiperidin-3-yl)pentanamide
CID 119328400

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile?
The IUPAC name of 2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile (CID 95970998) is 2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile?
The canonical SMILES for 2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile is CN(CCCSCC#N)[C@@H]1CCCN(c2ccccc2)C1=O.
What is the InChIKey of 2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile?
The InChIKey is ZFLDDLZLDBTNOZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-19(11-6-13-22-14-10-18)16-9-5-12-20(17(16)21)15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9,11-14H2,1H3/t16-/m1/s1.
What are the key properties of 2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile?
2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile has a molecular weight of 317.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile is sourced from PubChem (CID 95970998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).