3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C27H29N3O3S — CID 100530226

IUPAC3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2CN2CCOCC2)c1
InChIInChI=1S/C27H29N3O3S/c1-20-6-4-9-21(16-20)26(31)29-25(17-24-10-5-15-34-24)27(32)28-18-22-7-2-3-8-23(22)19-30-11-13-33-14-12-30/h2-10,15-17H,11-14,18-19H2,1H3,(H,28,32)(H,29,31)/b25-17-
InChIKeyIWEIRSBCWDFMEI-UQQQWYQISA-N
MW475.61 g/mol
LogP3.98
Rot. Bonds8

About 3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100530226) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100530226
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2CN2CCOCC2)c1
InChIInChI=1S/C27H29N3O3S/c1-20-6-4-9-21(16-20)26(31)29-25(17-24-10-5-15-34-24)27(32)28-18-22-7-2-3-8-23(22)19-30-11-13-33-14-12-30/h2-10,15-17H,11-14,18-19H2,1H3,(H,28,32)(H,29,31)/b25-17-
InChIKeyIWEIRSBCWDFMEI-UQQQWYQISA-N
XLogP3.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 100750484
3-methyl-N-[(Z)-3-[2-(3-methylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133219201
3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 24549403
N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 100691754
3-methyl-N-[(Z)-3-[3-(2-methyl-2,3-dihydroindol-1-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133224681
3-methyl-N-[(Z)-3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 125058426
3-bromo-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 9481167
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methylbenzamide
CID 111520307

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100530226) is 3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2CN2CCOCC2)c1.
What is the InChIKey of 3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is IWEIRSBCWDFMEI-UQQQWYQISA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-20-6-4-9-21(16-20)26(31)29-25(17-24-10-5-15-34-24)27(32)28-18-22-7-2-3-8-23(22)19-30-11-13-33-14-12-30/h2-10,15-17H,11-14,18-19H2,1H3,(H,28,32)(H,29,31)/b25-17-.
What are the key properties of 3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 475.61 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-3-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100530226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).