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

C18H17N3O2S — CID 769411

IUPACN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cccc(C)c3)s2)cc1
InChIInChI=1S/C18H17N3O2S/c1-12-4-3-5-14(10-12)17(22)19-18-21-20-16(24-18)11-13-6-8-15(23-2)9-7-13/h3-10H,11H2,1-2H3,(H,19,21,22)
InChIKeyPJEFNBXNNOQVBR-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.70
Rot. Bonds5

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

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 769411) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID769411
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cccc(C)c3)s2)cc1
InChIInChI=1S/C18H17N3O2S/c1-12-4-3-5-14(10-12)17(22)19-18-21-20-16(24-18)11-13-6-8-15(23-2)9-7-13/h3-10H,11H2,1-2H3,(H,19,21,22)
InChIKeyPJEFNBXNNOQVBR-UHFFFAOYSA-N
XLogP3.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 747323
N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 777611
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1405517
N-{5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl}pentanamide
CID 5925639
2-methoxy-4-(methylthio)-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1094114
4-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 794237
2,4-dimethoxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1094111
4-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 644396
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-3-methoxy-benzamide
CID 648237
ethyl [(5E)-5-{[(2-methoxyphenyl)carbonyl]imino}-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetate
CID 665316
3-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 665956
2-fluoro-N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 697520

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 769411) is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is COc1ccc(Cc2nnc(NC(=O)c3cccc(C)c3)s2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is PJEFNBXNNOQVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12-4-3-5-14(10-12)17(22)19-18-21-20-16(24-18)11-13-6-8-15(23-2)9-7-13/h3-10H,11H2,1-2H3,(H,19,21,22).
What are the key properties of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 339.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 769411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).