(3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide

C17H23N3OS — CID 97286423

IUPAC(3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide
SMILESCCc1cc(C#N)ccc1NC(=O)N1CCC[C@H](CSC)C1
InChIInChI=1S/C17H23N3OS/c1-3-15-9-13(10-18)6-7-16(15)19-17(21)20-8-4-5-14(11-20)12-22-2/h6-7,9,14H,3-5,8,11-12H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyHGUPHNLEIRFCEQ-AWEZNQCLSA-N
MW317.46 g/mol
LogP3.73
Rot. Bonds4

About (3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide

(3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide (PubChem CID 97286423) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is (3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide
PubChem CID97286423
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name(3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide
SMILESCCc1cc(C#N)ccc1NC(=O)N1CCC[C@H](CSC)C1
InChIInChI=1S/C17H23N3OS/c1-3-15-9-13(10-18)6-7-16(15)19-17(21)20-8-4-5-14(11-20)12-22-2/h6-7,9,14H,3-5,8,11-12H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyHGUPHNLEIRFCEQ-AWEZNQCLSA-N
XLogP3.73
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 72889185
3-ethyl-N-(2-ethylphenyl)piperidine-1-carboxamide
CID 86987456
2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid
CID 107809245
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95968709
methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 97274178
(3R)-N-[2-(5-methylfuran-2-yl)phenyl]-3-(methylsulfanylmethyl)piperidine-1-carboxamide
CID 97279295
N-(5-cyano-2-methoxyphenyl)-3-hydroxypiperidine-1-carboxamide
CID 49286927
(3S)-N-(4-cyanophenyl)-3-(methanesulfonamidomethyl)piperidine-1-carboxamide
CID 94139251
N-(3-chloro-4-cyanophenyl)-3-ethylpiperidine-1-carboxamide
CID 47197599
methyl N-(4-cyano-2-ethylphenyl)carbamate
CID 154930446
N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(methylsulfanylmethyl)piperidine-1-carboxamide
CID 72855924
1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride
CID 154900996

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide (CID 97286423) is (3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide is CCc1cc(C#N)ccc1NC(=O)N1CCC[C@H](CSC)C1.
What is the InChIKey of (3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide?
The InChIKey is HGUPHNLEIRFCEQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-3-15-9-13(10-18)6-7-16(15)19-17(21)20-8-4-5-14(11-20)12-22-2/h6-7,9,14H,3-5,8,11-12H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide?
(3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 97286423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).