(E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide

C20H20ClN5O — CID 121109934

IUPAC(E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide
SMILESN#Cc1nccnc1N1CCC(CNC(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C20H20ClN5O/c21-17-4-2-1-3-16(17)5-6-19(27)25-14-15-7-11-26(12-8-15)20-18(13-22)23-9-10-24-20/h1-6,9-10,15H,7-8,11-12,14H2,(H,25,27)/b6-5+
InChIKeyCKQWAYJSTUUGFR-AATRIKPKSA-N
MW381.87 g/mol
LogP3.05
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide (PubChem CID 121109934) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide
PubChem CID121109934
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide
SMILESN#Cc1nccnc1N1CCC(CNC(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C20H20ClN5O/c21-17-4-2-1-3-16(17)5-6-19(27)25-14-15-7-11-26(12-8-15)20-18(13-22)23-9-10-24-20/h1-6,9-10,15H,7-8,11-12,14H2,(H,25,27)/b6-5+
InChIKeyCKQWAYJSTUUGFR-AATRIKPKSA-N
XLogP3.05
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121109943
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]cyclohexanecarboxamide
CID 121109858
3,5-dichloro-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109940
3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109949
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-phenylbutanamide
CID 121109894
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121109874
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 121110119
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide
CID 121109921
(E)-3-(2-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 39248673
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121110131
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide
CID 121109995
N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
CID 171325895

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide (CID 121109934) is (E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide is N#Cc1nccnc1N1CCC(CNC(=O)/C=C/c2ccccc2Cl)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide?
The InChIKey is CKQWAYJSTUUGFR-AATRIKPKSA-N. The full InChI is InChI=1S/C20H20ClN5O/c21-17-4-2-1-3-16(17)5-6-19(27)25-14-15-7-11-26(12-8-15)20-18(13-22)23-9-10-24-20/h1-6,9-10,15H,7-8,11-12,14H2,(H,25,27)/b6-5+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 381.87 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 121109934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).