(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide

C21H23N3O2S — CID 78778210

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)NCC(c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C21H23N3O2S/c22-11-14-26-18-8-5-17(6-9-18)7-10-21(25)23-16-19(20-4-3-15-27-20)24-12-1-2-13-24/h3-10,15,19H,1-2,12-14,16H2,(H,23,25)/b10-7+
InChIKeyOGIQTPCOWSSLOF-JXMROGBWSA-N
MW381.50 g/mol
LogP3.62
Rot. Bonds8

About (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide

(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide (PubChem CID 78778210) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide
PubChem CID78778210
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)NCC(c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C21H23N3O2S/c22-11-14-26-18-8-5-17(6-9-18)7-10-21(25)23-16-19(20-4-3-15-27-20)24-12-1-2-13-24/h3-10,15,19H,1-2,12-14,16H2,(H,23,25)/b10-7+
InChIKeyOGIQTPCOWSSLOF-JXMROGBWSA-N
XLogP3.62
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.62
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)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 78778186
3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide
CID 134057487
2-(4-chlorophenoxy)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 26009692
2-phenoxy-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 34949998
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 78780303
3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 5207843
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-methoxyphenoxy)acetamide
CID 35345891
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
CID 17012429
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenoxy)acetamide
CID 35042237
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 78778090
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride
CID 52984636
4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 35123222

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide (CID 78778210) is (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide is N#CCOc1ccc(/C=C/C(=O)NCC(c2cccs2)N2CCCC2)cc1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide?
The InChIKey is OGIQTPCOWSSLOF-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23N3O2S/c22-11-14-26-18-8-5-17(6-9-18)7-10-21(25)23-16-19(20-4-3-15-27-20)24-12-1-2-13-24/h3-10,15,19H,1-2,12-14,16H2,(H,23,25)/b10-7+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide has a molecular weight of 381.50 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide is sourced from PubChem (CID 78778210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).