N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

C21H19F3N2O2S2 — CID 37491736

IUPACN-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C21H19F3N2O2S2/c1-14-25-16(12-29-14)13-30-19-6-4-3-5-18(19)20(27)26(2)11-15-7-9-17(10-8-15)28-21(22,23)24/h3-10,12H,11,13H2,1-2H3
InChIKeySYZLVNIOOOBAFQ-UHFFFAOYSA-N
MW452.52 g/mol
LogP5.91
Rot. Bonds7

About N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 37491736) has the molecular formula C21H19F3N2O2S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID37491736
Molecular FormulaC21H19F3N2O2S2
Molecular Weight452.52 g/mol
Exact Mass452.08
IUPAC NameN-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C21H19F3N2O2S2/c1-14-25-16(12-29-14)13-30-19-6-4-3-5-18(19)20(27)26(2)11-15-7-9-17(10-8-15)28-21(22,23)24/h3-10,12H,11,13H2,1-2H3
InChIKeySYZLVNIOOOBAFQ-UHFFFAOYSA-N
XLogP5.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylphenyl)methyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55504060
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42030648
N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 55505673
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55504209
2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid
CID 119359286
2-hydroxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47442970
N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 46599115
N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 47140365
N-methyl-N-(naphthalen-2-ylmethyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36717274
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612685
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31305749

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (CID 37491736) is N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is Cc1nc(CSc2ccccc2C(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)cs1.
What is the InChIKey of N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is SYZLVNIOOOBAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S2/c1-14-25-16(12-29-14)13-30-19-6-4-3-5-18(19)20(27)26(2)11-15-7-9-17(10-8-15)28-21(22,23)24/h3-10,12H,11,13H2,1-2H3.
What are the key properties of N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 452.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 37491736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).