N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

About N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22188244) has the molecular formula C41H39N3O3S and a molecular weight of 653.85 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
PubChem CID	22188244
Molecular Formula	C41H39N3O3S
Molecular Weight	653.85 g/mol
Exact Mass	653.27
IUPAC Name	N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILES	Cc1ccc(C)c(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)c1
InChI	InChI=1S/C41H39N3O3S/c1-27(2)31-19-17-30(18-20-31)26-37(44-39(45)33-13-9-6-10-14-33)40(46)42-34-21-23-35(24-22-34)48-38(32-11-7-5-8-12-32)41(47)43-36-25-28(3)15-16-29(36)4/h5-27,38H,1-4H3,(H,42,46)(H,43,47)(H,44,45)/b37-26-
InChIKey	MWSKWHDLUKOBJO-UOZKZNBHSA-N
XLogP	9.31
TPSA	87.30 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 22188244) is N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is Cc1ccc(C)c(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)c1.

What is the InChIKey of N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is MWSKWHDLUKOBJO-UOZKZNBHSA-N. The full InChI is InChI=1S/C41H39N3O3S/c1-27(2)31-19-17-30(18-20-31)26-37(44-39(45)33-13-9-6-10-14-33)40(46)42-34-21-23-35(24-22-34)48-38(32-11-7-5-8-12-32)41(47)43-36-25-28(3)15-16-29(36)4/h5-27,38H,1-4H3,(H,42,46)(H,43,47)(H,44,45)/b37-26-.

What are the key properties of N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 653.85 g/mol, XLogP of 9.31, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).