(Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide

C35H28F3N5O2S — CID 144509131

IUPAC(Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide
SMILESCC1CC=CN(c2ccc(OC(F)(F)F)cc2)N=C1c1ccc(NC(=O)/C(C#N)=C(\S)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C35H28F3N5O2S/c1-23-8-7-21-43(27-17-19-28(20-18-27)45-35(36,37)38)42-32(23)25-13-15-26(16-14-25)40-33(44)30(22-39)34(46)41-31-12-6-5-11-29(31)24-9-3-2-4-10-24/h2-7,9-21,23,41,46H,8H2,1H3,(H,40,44)/b34-30-
InChIKeyHKZLTVFKHPBRES-BVNFUTIRSA-N
MW639.70 g/mol
LogP8.73
Rot. Bonds8

About (Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide

(Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide (PubChem CID 144509131) has the molecular formula C35H28F3N5O2S and a molecular weight of 639.70 g/mol. Its IUPAC name is (Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide
PubChem CID144509131
Molecular FormulaC35H28F3N5O2S
Molecular Weight639.70 g/mol
Exact Mass639.19
IUPAC Name(Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide
SMILESCC1CC=CN(c2ccc(OC(F)(F)F)cc2)N=C1c1ccc(NC(=O)/C(C#N)=C(\S)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C35H28F3N5O2S/c1-23-8-7-21-43(27-17-19-28(20-18-27)45-35(36,37)38)42-32(23)25-13-15-26(16-14-25)40-33(44)30(22-39)34(46)41-31-12-6-5-11-29(31)24-9-3-2-4-10-24/h2-7,9-21,23,41,46H,8H2,1H3,(H,40,44)/b34-30-
InChIKeyHKZLTVFKHPBRES-BVNFUTIRSA-N
XLogP8.73
TPSA89.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide (CID 144509131) is (Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide is CC1CC=CN(c2ccc(OC(F)(F)F)cc2)N=C1c1ccc(NC(=O)/C(C#N)=C(\S)Nc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of (Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide?
The InChIKey is HKZLTVFKHPBRES-BVNFUTIRSA-N. The full InChI is InChI=1S/C35H28F3N5O2S/c1-23-8-7-21-43(27-17-19-28(20-18-27)45-35(36,37)38)42-32(23)25-13-15-26(16-14-25)40-33(44)30(22-39)34(46)41-31-12-6-5-11-29(31)24-9-3-2-4-10-24/h2-7,9-21,23,41,46H,8H2,1H3,(H,40,44)/b34-30-.
What are the key properties of (Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide?
(Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide has a molecular weight of 639.70 g/mol, XLogP of 8.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide is sourced from PubChem (CID 144509131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).