4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide

C13H10F3N3OS3 — CID 38782402

IUPAC4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C13H10F3N3OS3/c14-13(15,16)11-18-19-12(23-11)17-9(20)7-1-3-8(4-2-7)10-21-5-6-22-10/h1-4,10H,5-6H2,(H,17,19,20)
InChIKeyLJWKQMROVRMNAI-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.29
Rot. Bonds3

About 4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide

4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 38782402) has the molecular formula C13H10F3N3OS3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID38782402
Molecular FormulaC13H10F3N3OS3
Molecular Weight377.44 g/mol
Exact Mass376.99
IUPAC Name4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C13H10F3N3OS3/c14-13(15,16)11-18-19-12(23-11)17-9(20)7-1-3-8(4-2-7)10-21-5-6-22-10/h1-4,10H,5-6H2,(H,17,19,20)
InChIKeyLJWKQMROVRMNAI-UHFFFAOYSA-N
XLogP4.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-dithian-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782760
4-(1,3-dithiolan-2-yl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7962066
3,4-dichloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077804
4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782405
N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
CID 8882679
N-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 38782851
4-(prop-2-enylsulfamoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38783251
N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10269870
3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 777614
2-(2-oxopropyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 162150154
2-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077801
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
CID 8582473

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 38782402) is 4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LJWKQMROVRMNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3OS3/c14-13(15,16)11-18-19-12(23-11)17-9(20)7-1-3-8(4-2-7)10-21-5-6-22-10/h1-4,10H,5-6H2,(H,17,19,20).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 377.44 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 38782402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).