N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C16H14N4OS — CID 82176812

IUPACN-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(-c3cccc(N)c3)s2)c1
InChIInChI=1S/C16H14N4OS/c1-10-4-2-5-11(8-10)14(21)18-16-20-19-15(22-16)12-6-3-7-13(17)9-12/h2-9H,17H2,1H3,(H,18,20,21)
InChIKeyIWUWNMHPQWZDIQ-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.35
Rot. Bonds3

About N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 82176812) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID82176812
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC NameN-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(-c3cccc(N)c3)s2)c1
InChIInChI=1S/C16H14N4OS/c1-10-4-2-5-11(8-10)14(21)18-16-20-19-15(22-16)12-6-3-7-13(17)9-12/h2-9H,17H2,1H3,(H,18,20,21)
InChIKeyIWUWNMHPQWZDIQ-UHFFFAOYSA-N
XLogP3.35
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191834
3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1080950
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 16813777
3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45020577
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309
4-chloro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 977301
4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1002981
N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 82105723
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 4191915
2-bromo-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191838
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 82176843
2-chloro-6-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23458586

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 82176812) is N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(-c3cccc(N)c3)s2)c1.
What is the InChIKey of N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is IWUWNMHPQWZDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-10-4-2-5-11(8-10)14(21)18-16-20-19-15(22-16)12-6-3-7-13(17)9-12/h2-9H,17H2,1H3,(H,18,20,21).
What are the key properties of N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 310.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 82176812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).