N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

About N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19303554) has the molecular formula C36H34N4O3S3 and a molecular weight of 666.89 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
PubChem CID	19303554
Molecular Formula	C36H34N4O3S3
Molecular Weight	666.89 g/mol
Exact Mass	666.18
IUPAC Name	N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILES	CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2cccs2)cs1
InChI	InChI=1S/C36H34N4O3S3/c1-4-31(35(43)40-36-39-30(22-45-36)32-14-9-19-44-32)46-28-13-8-12-27(21-28)37-34(42)29(38-33(41)26-10-6-5-7-11-26)20-24-15-17-25(18-16-24)23(2)3/h5-23,31H,4H2,1-3H3,(H,37,42)(H,38,41)(H,39,40,43)/b29-20+
InChIKey	BREOADNLCDUITB-ZTKZIYFRSA-N
XLogP	8.91
TPSA	100.19 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.89
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19303554) is N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2cccs2)cs1.

What is the InChIKey of N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is BREOADNLCDUITB-ZTKZIYFRSA-N. The full InChI is InChI=1S/C36H34N4O3S3/c1-4-31(35(43)40-36-39-30(22-45-36)32-14-9-19-44-32)46-28-13-8-12-27(21-28)37-34(42)29(38-33(41)26-10-6-5-7-11-26)20-24-15-17-25(18-16-24)23(2)3/h5-23,31H,4H2,1-3H3,(H,37,42)(H,38,41)(H,39,40,43)/b29-20+.

What are the key properties of N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 666.89 g/mol, XLogP of 8.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).