N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C40H30F6N4OS — CID 90468141

IUPACN-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3nc(-c4ccc(C#Cc5ccccc5C(F)(F)F)c(C#Cc5ccccc5C(F)(F)F)c4)cs3)cc2)CC1
InChIInChI=1S/C40H30F6N4OS/c1-49-20-22-50(23-21-49)25-27-10-12-31(13-11-27)37(51)48-38-47-36(26-52-38)33-19-15-28(14-16-29-6-2-4-8-34(29)39(41,42)43)32(24-33)18-17-30-7-3-5-9-35(30)40(44,45)46/h2-13,15,19,24,26H,20-23,25H2,1H3,(H,47,48,51)
InChIKeyFQBLBBGYPPNPJB-UHFFFAOYSA-N
MW728.76 g/mol
LogP8.65
Rot. Bonds5

About N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 90468141) has the molecular formula C40H30F6N4OS and a molecular weight of 728.76 g/mol. Its IUPAC name is N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID90468141
Molecular FormulaC40H30F6N4OS
Molecular Weight728.76 g/mol
Exact Mass728.20
IUPAC NameN-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3nc(-c4ccc(C#Cc5ccccc5C(F)(F)F)c(C#Cc5ccccc5C(F)(F)F)c4)cs3)cc2)CC1
InChIInChI=1S/C40H30F6N4OS/c1-49-20-22-50(23-21-49)25-27-10-12-31(13-11-27)37(51)48-38-47-36(26-52-38)33-19-15-28(14-16-29-6-2-4-8-34(29)39(41,42)43)32(24-33)18-17-30-7-3-5-9-35(30)40(44,45)46/h2-13,15,19,24,26H,20-23,25H2,1H3,(H,47,48,51)
InChIKeyFQBLBBGYPPNPJB-UHFFFAOYSA-N
XLogP8.65
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.76
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-[3-methyl-4-[2-tri(propan-2-yl)silylethynyl]phenyl]-1,3-thiazol-2-yl]benzamide
CID 90468143
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-[4-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]-1,3-thiazol-2-yl]benzamide
CID 90468142
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide
CID 4796771
N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 154275928
4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide
CID 129109039
2-(4-benzylpiperazin-1-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22198175
N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58398651
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 7917212
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 3308072
N-(2-hydroxy-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 59627322
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 59279401
1-N,4-N-bis(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 5130675

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 90468141) is N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2ccc(C(=O)Nc3nc(-c4ccc(C#Cc5ccccc5C(F)(F)F)c(C#Cc5ccccc5C(F)(F)F)c4)cs3)cc2)CC1.
What is the InChIKey of N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is FQBLBBGYPPNPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F6N4OS/c1-49-20-22-50(23-21-49)25-27-10-12-31(13-11-27)37(51)48-38-47-36(26-52-38)33-19-15-28(14-16-29-6-2-4-8-34(29)39(41,42)43)32(24-33)18-17-30-7-3-5-9-35(30)40(44,45)46/h2-13,15,19,24,26H,20-23,25H2,1H3,(H,47,48,51).
What are the key properties of N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 728.76 g/mol, XLogP of 8.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,4-bis[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 90468141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).