3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide

C16H17N3O2S2 — CID 17406317

IUPAC3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)Nc2nnc(C(C)C)s2)oc2ccccc12
InChIInChI=1S/C16H17N3O2S2/c1-9(2)15-18-19-16(23-15)17-14(20)13-11(8-22-3)10-6-4-5-7-12(10)21-13/h4-7,9H,8H2,1-3H3,(H,17,19,20)
InChIKeyXPYJSGIJNFEELQ-UHFFFAOYSA-N
MW347.47 g/mol
LogP4.52
Rot. Bonds5

About 3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide

3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide (PubChem CID 17406317) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
PubChem CID17406317
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)Nc2nnc(C(C)C)s2)oc2ccccc12
InChIInChI=1S/C16H17N3O2S2/c1-9(2)15-18-19-16(23-15)17-14(20)13-11(8-22-3)10-6-4-5-7-12(10)21-13/h4-7,9H,8H2,1-3H3,(H,17,19,20)
InChIKeyXPYJSGIJNFEELQ-UHFFFAOYSA-N
XLogP4.52
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(methylsulfanylmethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 17460072
N-(4-acetyl-1,3-thiazol-2-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17402075
N-(3,4-dimethoxyphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17438326
N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 2679006
N-(4-bromo-2-methylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 26731468
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110503312
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 4799935
N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 86896545
3-(methoxymethyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 55807334
3-(methylsulfanylmethyl)-N-(3-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 4780812
2-propan-2-ylsulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 17224658
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 39960543

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide (CID 17406317) is 3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide is CSCc1c(C(=O)Nc2nnc(C(C)C)s2)oc2ccccc12.
What is the InChIKey of 3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide?
The InChIKey is XPYJSGIJNFEELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-9(2)15-18-19-16(23-15)17-14(20)13-11(8-22-3)10-6-4-5-7-12(10)21-13/h4-7,9H,8H2,1-3H3,(H,17,19,20).
What are the key properties of 3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide?
3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide has a molecular weight of 347.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17406317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).