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

C12H11F3N4OS — CID 38782479

IUPAC4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCN(C)c1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C12H11F3N4OS/c1-19(2)8-5-3-7(4-6-8)9(20)16-11-18-17-10(21-11)12(13,14)15/h3-6H,1-2H3,(H,16,18,20)
InChIKeyAGKHUNFQXNSVRR-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.88
Rot. Bonds3

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

4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 38782479) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID38782479
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCN(C)c1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C12H11F3N4OS/c1-19(2)8-5-3-7(4-6-8)9(20)16-11-18-17-10(21-11)12(13,14)15/h3-6H,1-2H3,(H,16,18,20)
InChIKeyAGKHUNFQXNSVRR-UHFFFAOYSA-N
XLogP2.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 38782479) is 4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide is CN(C)c1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is AGKHUNFQXNSVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c1-19(2)8-5-3-7(4-6-8)9(20)16-11-18-17-10(21-11)12(13,14)15/h3-6H,1-2H3,(H,16,18,20).
What are the key properties of 4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 316.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 38782479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).