3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

C16H12ClN3OS — CID 134137576

IUPAC3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)c1cccc(CCl)c1
InChIInChI=1S/C16H12ClN3OS/c17-10-11-5-4-8-13(9-11)14(21)18-16-20-19-15(22-16)12-6-2-1-3-7-12/h1-9H,10H2,(H,18,20,21)
InChIKeyJXXVGXULFVEGCR-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.20
Rot. Bonds4

About 3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 134137576) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID134137576
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)c1cccc(CCl)c1
InChIInChI=1S/C16H12ClN3OS/c17-10-11-5-4-8-13(9-11)14(21)18-16-20-19-15(22-16)12-6-2-1-3-7-12/h1-9H,10H2,(H,18,20,21)
InChIKeyJXXVGXULFVEGCR-UHFFFAOYSA-N
XLogP4.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 821478
4-iodo-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44412060
N-(5-benzyl-1,3,4-thiadiazol-2-yl)benzamide
CID 816787
3-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3669135
2-iodo-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1097674
2,4-dichloro-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1103113
N-(5-Benzyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 832881
2-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 878365
2-fluoro-N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3733180
N-(5-Methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 569553
N-[5-(4-Methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 569511
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 569586

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (CID 134137576) is 3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1nnc(-c2ccccc2)s1)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is JXXVGXULFVEGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c17-10-11-5-4-8-13(9-11)14(21)18-16-20-19-15(22-16)12-6-2-1-3-7-12/h1-9H,10H2,(H,18,20,21).
What are the key properties of 3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 329.81 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 134137576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).