3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide

C16H15N3O3S2 — CID 1272394

IUPAC3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(Cc3cccs3)s2)cc1OC
InChIInChI=1S/C16H15N3O3S2/c1-21-12-6-5-10(8-13(12)22-2)15(20)17-16-19-18-14(24-16)9-11-4-3-7-23-11/h3-8H,9H2,1-2H3,(H,17,19,20)
InChIKeyKWZCQZIEEUHHSC-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.46
Rot. Bonds6

About 3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide

3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1272394) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1272394
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Name3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(Cc3cccs3)s2)cc1OC
InChIInChI=1S/C16H15N3O3S2/c1-21-12-6-5-10(8-13(12)22-2)15(20)17-16-19-18-14(24-16)9-11-4-3-7-23-11/h3-8H,9H2,1-2H3,(H,17,19,20)
InChIKeyKWZCQZIEEUHHSC-UHFFFAOYSA-N
XLogP3.46
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 2162155
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 3148009
N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3459285
Methyl 2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 8438747
3-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 665956
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 1091313
N-[5-(3,4-Dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-2-thiophen-2-yl-acetamide
CID 646403
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 648470
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 720004
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 745396
N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-thiophenecarboxamide
CID 2201266
(4-methoxyphenyl)-N-{5-[2-(2-{5-[(4-methoxyphenyl)carbonylamino](1,3,4-thiadia zol-2-yl)}ethylthio)ethyl](1,3,4-thiadiazol-2-yl)}carboxamide
CID 3100995

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 1272394) is 3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc(Cc3cccs3)s2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KWZCQZIEEUHHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-21-12-6-5-10(8-13(12)22-2)15(20)17-16-19-18-14(24-16)9-11-4-3-7-23-11/h3-8H,9H2,1-2H3,(H,17,19,20).
What are the key properties of 3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide?
3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 361.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1272394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).