(E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide

C22H26N2O2S — CID 49008882

IUPAC(E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2cccc(CN3CCSCC3)c2C)c1
InChIInChI=1S/C22H26N2O2S/c1-17-19(16-24-11-13-27-14-12-24)6-4-8-21(17)23-22(25)10-9-18-5-3-7-20(15-18)26-2/h3-10,15H,11-14,16H2,1-2H3,(H,23,25)/b10-9+
InChIKeyQGQABLVHRBZDQQ-MDZDMXLPSA-N
MW382.53 g/mol
LogP4.20
Rot. Bonds6

About (E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide

(E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 49008882) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID49008882
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name(E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2cccc(CN3CCSCC3)c2C)c1
InChIInChI=1S/C22H26N2O2S/c1-17-19(16-24-11-13-27-14-12-24)6-4-8-21(17)23-22(25)10-9-18-5-3-7-20(15-18)26-2/h3-10,15H,11-14,16H2,1-2H3,(H,23,25)/b10-9+
InChIKeyQGQABLVHRBZDQQ-MDZDMXLPSA-N
XLogP4.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740186
3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 75929503
1-[(3-methoxyphenyl)methyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
CID 49119455
(E)-3-(3-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 7550935
2-(2-methoxyethylamino)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119870115
(E)-3-(3-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 34455096
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
4-methoxy-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 119870105
(E)-N-(2,4-difluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 2678857
2-amino-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-phenylpropanamide
CID 119870055
2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 119870106
(E)-N-(2-amino-4-chlorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867858

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 49008882) is (E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2cccc(CN3CCSCC3)c2C)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is QGQABLVHRBZDQQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-17-19(16-24-11-13-27-14-12-24)6-4-8-21(17)23-22(25)10-9-18-5-3-7-20(15-18)26-2/h3-10,15H,11-14,16H2,1-2H3,(H,23,25)/b10-9+.
What are the key properties of (E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
(E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 382.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 49008882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).