N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide

C18H18N4OS — CID 2116125

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1
InChIInChI=1S/C18H18N4OS/c1-22(2)15-10-6-9-14(12-15)17(23)19-18-21-20-16(24-18)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,19,21,23)
InChIKeyCMQXKKGDJCYRMB-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.45
Rot. Bonds5

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide (PubChem CID 2116125) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide
PubChem CID2116125
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1
InChIInChI=1S/C18H18N4OS/c1-22(2)15-10-6-9-14(12-15)17(23)19-18-21-20-16(24-18)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,19,21,23)
InChIKeyCMQXKKGDJCYRMB-UHFFFAOYSA-N
XLogP3.45
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 821478
N-(5-benzyl-1,3,4-thiadiazol-2-yl)benzamide
CID 816787
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[methyl(phenylsulfonyl)amino]benzamide
CID 1309961
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide
CID 890150
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropanoylamino)benzamide
CID 1091333
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3-[(trifluoroacetyl)amino]benzamide
CID 1514485
3-(2-ethylbutanoylamino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2963095
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 16551062
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-3-tetrazol-1-yl-benzamide
CID 652942
N-(5-tert-Butyl-[1,3,4]thiadiazol-2-yl)-3-isobutyrylamino-benzamide
CID 891134
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-3-isobutyrylamino-benzamide
CID 978132
3-Isobutyrylamino-N-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1080674

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide (CID 2116125) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide is CN(C)c1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide?
The InChIKey is CMQXKKGDJCYRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-22(2)15-10-6-9-14(12-15)17(23)19-18-21-20-16(24-18)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,19,21,23).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide has a molecular weight of 338.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide is sourced from PubChem (CID 2116125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).