2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide

C19H18ClN3O2S — CID 67231803

IUPAC2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide
SMILESCOc1c(C)cc(-c2nnc(CNC(=O)c3ccccc3Cl)s2)cc1C
InChIInChI=1S/C19H18ClN3O2S/c1-11-8-13(9-12(2)17(11)25-3)19-23-22-16(26-19)10-21-18(24)14-6-4-5-7-15(14)20/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyVRIAFTJMAJXGSH-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.41
Rot. Bonds5

About 2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide

2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide (PubChem CID 67231803) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide
PubChem CID67231803
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide
SMILESCOc1c(C)cc(-c2nnc(CNC(=O)c3ccccc3Cl)s2)cc1C
InChIInChI=1S/C19H18ClN3O2S/c1-11-8-13(9-12(2)17(11)25-3)19-23-22-16(26-19)10-21-18(24)14-6-4-5-7-15(14)20/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyVRIAFTJMAJXGSH-UHFFFAOYSA-N
XLogP4.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide (CID 67231803) is 2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide is COc1c(C)cc(-c2nnc(CNC(=O)c3ccccc3Cl)s2)cc1C.
What is the InChIKey of 2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide?
The InChIKey is VRIAFTJMAJXGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-11-8-13(9-12(2)17(11)25-3)19-23-22-16(26-19)10-21-18(24)14-6-4-5-7-15(14)20/h4-9H,10H2,1-3H3,(H,21,24).
What are the key properties of 2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide?
2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide has a molecular weight of 387.89 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 67231803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).