(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide

C23H22ClN3O2S — CID 46550015

IUPAC(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2Cl)s1)NCc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C23H22ClN3O2S/c24-20-4-2-1-3-19(20)21-8-6-18(30-21)7-10-23(28)26-16-17-5-9-22(25-15-17)27-11-13-29-14-12-27/h1-10,15H,11-14,16H2,(H,26,28)/b10-7+
InChIKeyVDJUCYLKRYPOLT-JXMROGBWSA-N
MW439.97 g/mol
LogP4.63
Rot. Bonds6

About (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide

(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide (PubChem CID 46550015) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
PubChem CID46550015
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2Cl)s1)NCc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C23H22ClN3O2S/c24-20-4-2-1-3-19(20)21-8-6-18(30-21)7-10-23(28)26-16-17-5-9-22(25-15-17)27-11-13-29-14-12-27/h1-10,15H,11-14,16H2,(H,26,28)/b10-7+
InChIKeyVDJUCYLKRYPOLT-JXMROGBWSA-N
XLogP4.63
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.63
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-[5-(4-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24672676
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide
CID 46593071
(E)-3-(3-chlorophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24613264
(E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
CID 55745505
(E)-3-(3-chloro-4-fluorophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24613271
(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24613297
(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(cyclopropylmethyl)prop-2-enamide
CID 51112980
3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
CID 55933444
2-(2-chlorophenoxy)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]propanamide
CID 46581557
4-chloro-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]benzamide
CID 17424871
5-chloro-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]pentanamide
CID 43167979
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78881990

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide (CID 46550015) is (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccccc2Cl)s1)NCc1ccc(N2CCOCC2)nc1.
What is the InChIKey of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide?
The InChIKey is VDJUCYLKRYPOLT-JXMROGBWSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c24-20-4-2-1-3-19(20)21-8-6-18(30-21)7-10-23(28)26-16-17-5-9-22(25-15-17)27-11-13-29-14-12-27/h1-10,15H,11-14,16H2,(H,26,28)/b10-7+.
What are the key properties of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide?
(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide has a molecular weight of 439.97 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 46550015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).