N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide

C24H23F3N6OS3 — CID 176993588

IUPACN-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide
SMILESCSN(C)c1ccccc1C(=O)Nc1ccc(SN2CCN(c3nc(C(F)(F)F)c(C#N)s3)CC2)cc1
InChIInChI=1S/C24H23F3N6OS3/c1-31(35-2)19-6-4-3-5-18(19)22(34)29-16-7-9-17(10-8-16)37-33-13-11-32(12-14-33)23-30-21(24(25,26)27)20(15-28)36-23/h3-10H,11-14H2,1-2H3,(H,29,34)
InChIKeyHONRPBWFMQCQGF-UHFFFAOYSA-N
MW564.68 g/mol
LogP5.83
Rot. Bonds7

About N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide

N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide (PubChem CID 176993588) has the molecular formula C24H23F3N6OS3 and a molecular weight of 564.68 g/mol. Its IUPAC name is N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide
PubChem CID176993588
Molecular FormulaC24H23F3N6OS3
Molecular Weight564.68 g/mol
Exact Mass564.10
IUPAC NameN-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide
SMILESCSN(C)c1ccccc1C(=O)Nc1ccc(SN2CCN(c3nc(C(F)(F)F)c(C#N)s3)CC2)cc1
InChIInChI=1S/C24H23F3N6OS3/c1-31(35-2)19-6-4-3-5-18(19)22(34)29-16-7-9-17(10-8-16)37-33-13-11-32(12-14-33)23-30-21(24(25,26)27)20(15-28)36-23/h3-10H,11-14H2,1-2H3,(H,29,34)
InChIKeyHONRPBWFMQCQGF-UHFFFAOYSA-N
XLogP5.83
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline
CID 176993616
2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide
CID 176993511
N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine
CID 176993556
2-[methyl(methylsulfanyl)amino]-N-phenylbenzamide
CID 166075223
tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane
CID 166075186
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 17444689
N-(4-methylsulfanylphenyl)-2-sulfanylbenzamide
CID 113220462
N-[4-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 7342466
N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172857480
S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576723
1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 135144041
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide?
The IUPAC name of N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide (CID 176993588) is N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide.
What is the SMILES notation for N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide?
The canonical SMILES for N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide is CSN(C)c1ccccc1C(=O)Nc1ccc(SN2CCN(c3nc(C(F)(F)F)c(C#N)s3)CC2)cc1.
What is the InChIKey of N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide?
The InChIKey is HONRPBWFMQCQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6OS3/c1-31(35-2)19-6-4-3-5-18(19)22(34)29-16-7-9-17(10-8-16)37-33-13-11-32(12-14-33)23-30-21(24(25,26)27)20(15-28)36-23/h3-10H,11-14H2,1-2H3,(H,29,34).
What are the key properties of N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide?
N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide has a molecular weight of 564.68 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide is sourced from PubChem (CID 176993588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).