(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile

C19H20N4OS — CID 108838150

IUPAC(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1nccs1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N4OS/c20-13-17(14-22-19-21-8-11-25-19)18(24)23-9-6-16(7-10-23)12-15-4-2-1-3-5-15/h1-5,8,11,14,16H,6-7,9-10,12H2,(H,21,22)/b17-14-
InChIKeyVNUPFZZLIABWJD-VKAVYKQESA-N
MW352.46 g/mol
LogP3.44
Rot. Bonds5

About (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile (PubChem CID 108838150) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile
PubChem CID108838150
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1nccs1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N4OS/c20-13-17(14-22-19-21-8-11-25-19)18(24)23-9-6-16(7-10-23)12-15-4-2-1-3-5-15/h1-5,8,11,14,16H,6-7,9-10,12H2,(H,21,22)/b17-14-
InChIKeyVNUPFZZLIABWJD-VKAVYKQESA-N
XLogP3.44
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-phenoxyanilino)prop-2-enenitrile
CID 108838098
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108838317
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108838035
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,5-difluoroanilino)prop-2-enenitrile
CID 108838324
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile
CID 108838342
N-[2-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108838268
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
CID 108838311
(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108838225
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108838069
(Z)-3-(4-benzylpiperidin-1-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843608
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile
CID 108838006
(Z)-N-benzyl-2-cyano-N-propan-2-yl-3-(1,3-thiazol-2-ylamino)prop-2-enamide
CID 108829976

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile (CID 108838150) is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile is N#C/C(=C/Nc1nccs1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile?
The InChIKey is VNUPFZZLIABWJD-VKAVYKQESA-N. The full InChI is InChI=1S/C19H20N4OS/c20-13-17(14-22-19-21-8-11-25-19)18(24)23-9-6-16(7-10-23)12-15-4-2-1-3-5-15/h1-5,8,11,14,16H,6-7,9-10,12H2,(H,21,22)/b17-14-.
What are the key properties of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile?
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile has a molecular weight of 352.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 108838150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).