N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

About N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314735) has the molecular formula C46H38N4O5S and a molecular weight of 758.90 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID	19314735
Molecular Formula	C46H38N4O5S
Molecular Weight	758.90 g/mol
Exact Mass	758.26
IUPAC Name	N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
SMILES	CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChI	InChI=1S/C46H38N4O5S/c1-2-42(45(53)47-35-24-22-34(23-25-35)46-50-39-18-9-10-19-41(39)55-46)56-38-17-11-16-36(29-38)48-44(52)40(49-43(51)33-14-7-4-8-15-33)28-31-20-26-37(27-21-31)54-30-32-12-5-3-6-13-32/h3-29,42H,2,30H2,1H3,(H,47,53)(H,48,52)(H,49,51)/b40-28-
InChIKey	VAJLZHXBVCTPJC-VDMDNSBISA-N
XLogP	9.99
TPSA	122.56 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.90
LogP ≤ 5	9.99
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-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314735) is N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.

What is the InChIKey of N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is VAJLZHXBVCTPJC-VDMDNSBISA-N. The full InChI is InChI=1S/C46H38N4O5S/c1-2-42(45(53)47-35-24-22-34(23-25-35)46-50-39-18-9-10-19-41(39)55-46)56-38-17-11-16-36(29-38)48-44(52)40(49-43(51)33-14-7-4-8-15-33)28-31-20-26-37(27-21-31)54-30-32-12-5-3-6-13-32/h3-29,42H,2,30H2,1H3,(H,47,53)(H,48,52)(H,49,51)/b40-28-.

What are the key properties of N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 758.90 g/mol, XLogP of 9.99, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).