N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C41H32N4O3S — CID 19714969

IUPACN-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccncc2)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C41H32N4O3S/c46-39(33-14-8-3-9-15-33)45-37(28-29-16-18-31(19-17-29)30-10-4-1-5-11-30)40(47)43-34-20-22-36(23-21-34)49-38(32-12-6-2-7-13-32)41(48)44-35-24-26-42-27-25-35/h1-28,38H,(H,43,47)(H,45,46)(H,42,44,48)/b37-28-
InChIKeyQQLOLRINHYAOEO-FSUXQIQLSA-N
MW660.80 g/mol
LogP8.63
Rot. Bonds11

About N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19714969) has the molecular formula C41H32N4O3S and a molecular weight of 660.80 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
PubChem CID19714969
Molecular FormulaC41H32N4O3S
Molecular Weight660.80 g/mol
Exact Mass660.22
IUPAC NameN-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccncc2)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C41H32N4O3S/c46-39(33-14-8-3-9-15-33)45-37(28-29-16-18-31(19-17-29)30-10-4-1-5-11-30)40(47)43-34-20-22-36(23-21-34)49-38(32-12-6-2-7-13-32)41(48)44-35-24-26-42-27-25-35/h1-28,38H,(H,43,47)(H,45,46)(H,42,44,48)/b37-28-
InChIKeyQQLOLRINHYAOEO-FSUXQIQLSA-N
XLogP8.63
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19320876
4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 22189338
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714456
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191168
N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19714981
N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22189332
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714513
N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190130
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320372
N-[(Z)-1-(4-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22190144
N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188250
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190146

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19714969) is N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccncc2)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is QQLOLRINHYAOEO-FSUXQIQLSA-N. The full InChI is InChI=1S/C41H32N4O3S/c46-39(33-14-8-3-9-15-33)45-37(28-29-16-18-31(19-17-29)30-10-4-1-5-11-30)40(47)43-34-20-22-36(23-21-34)49-38(32-12-6-2-7-13-32)41(48)44-35-24-26-42-27-25-35/h1-28,38H,(H,43,47)(H,45,46)(H,42,44,48)/b37-28-.
What are the key properties of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 660.80 g/mol, XLogP of 8.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).