4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C18H15F3N4OS2 — CID 145483705

IUPAC4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCc1nsc(NSc2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C18H15F3N4OS2/c1-11-23-17(28-24-11)25-27-15-8-4-13(5-9-15)16(26)22-10-12-2-6-14(7-3-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyJBJCKATVXHMTBU-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.91
Rot. Bonds6

About 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 145483705) has the molecular formula C18H15F3N4OS2 and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID145483705
Molecular FormulaC18H15F3N4OS2
Molecular Weight424.47 g/mol
Exact Mass424.06
IUPAC Name4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCc1nsc(NSc2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C18H15F3N4OS2/c1-11-23-17(28-24-11)25-27-15-8-4-13(5-9-15)16(26)22-10-12-2-6-14(7-3-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyJBJCKATVXHMTBU-UHFFFAOYSA-N
XLogP4.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 145483681
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042123
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
4-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-pyridin-4-ylbenzamide
CID 136528474
N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71822071
2-amino-2-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 79814612
4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 104694500
2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 53152267
4-(2-amino-2-oxoethoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 17452852
N-[(4-methylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110784452

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 145483705) is 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is Cc1nsc(NSc2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is JBJCKATVXHMTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS2/c1-11-23-17(28-24-11)25-27-15-8-4-13(5-9-15)16(26)22-10-12-2-6-14(7-3-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 424.47 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 145483705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).