(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide

C17H21N3S — CID 86615182

IUPAC(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide
SMILESC/C(=C(\C#N)C(N)=S)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C17H21N3S/c1-13(16(12-18)17(19)21)20-9-7-15(8-10-20)11-14-5-3-2-4-6-14/h2-6,15H,7-11H2,1H3,(H2,19,21)/b16-13-
InChIKeyIINBRLRUEMZEOK-SSZFMOIBSA-N
MW299.44 g/mol
LogP3.02
Rot. Bonds4

About (Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide

(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide (PubChem CID 86615182) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is (Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide
PubChem CID86615182
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide
SMILESC/C(=C(\C#N)C(N)=S)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C17H21N3S/c1-13(16(12-18)17(19)21)20-9-7-15(8-10-20)11-14-5-3-2-4-6-14/h2-6,15H,7-11H2,1H3,(H2,19,21)/b16-13-
InChIKeyIINBRLRUEMZEOK-SSZFMOIBSA-N
XLogP3.02
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide
CID 87799042
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
2-amino-1-(4-benzylpiperidin-1-yl)-2-cyclopropylpropan-1-one
CID 60866270
3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724782
1-[4-[[4-(1-phenylpropan-2-ylamino)phenyl]methyl]piperidin-1-yl]ethanone
CID 19390855
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
4-benzyl-1-propan-2-ylpiperidine
CID 22959492
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide?
The IUPAC name of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide (CID 86615182) is (Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide.
What is the SMILES notation for (Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide?
The canonical SMILES for (Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide is C/C(=C(\C#N)C(N)=S)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide?
The InChIKey is IINBRLRUEMZEOK-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H21N3S/c1-13(16(12-18)17(19)21)20-9-7-15(8-10-20)11-14-5-3-2-4-6-14/h2-6,15H,7-11H2,1H3,(H2,19,21)/b16-13-.
What are the key properties of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide?
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide has a molecular weight of 299.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide is sourced from PubChem (CID 86615182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).