N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C39H33N5O4S — CID 21386364

About N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21386364) has the molecular formula C39H33N5O4S and a molecular weight of 667.79 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21386364
• Molecular Formula: C39H33N5O4S
• Molecular Weight: 667.79 g/mol
• Exact Mass: 667.23
• IUPAC Name: N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1
• InChI: InChI=1S/C39H33N5O4S/c1-44(2)31-20-12-26(13-21-31)24-34(42-37(46)27-8-4-3-5-9-27)38(47)41-30-18-22-32(23-19-30)49-25-36(45)40-29-16-14-28(15-17-29)39-43-33-10-6-7-11-35(33)48-39/h3-24H,25H2,1-2H3,(H,40,45)(H,41,47)(H,42,46)/b34-24-
• InChIKey: NKDHGTDYYYJGBF-BCJTWVECSA-N
• XLogP: 7.70
• TPSA: 116.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 21386364) is N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NKDHGTDYYYJGBF-BCJTWVECSA-N. The full InChI is InChI=1S/C39H33N5O4S/c1-44(2)31-20-12-26(13-21-31)24-34(42-37(46)27-8-4-3-5-9-27)38(47)41-30-18-22-32(23-19-30)49-25-36(45)40-29-16-14-28(15-17-29)39-43-33-10-6-7-11-35(33)48-39/h3-24H,25H2,1-2H3,(H,40,45)(H,41,47)(H,42,46)/b34-24-.

What are the key properties of N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 667.79 g/mol, XLogP of 7.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21386364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).