N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide

C17H17N3O2S — CID 2551171

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
SMILESCc1cc2occ(CC(=O)Nc3nnc(C4CC4)s3)c2cc1C
InChIInChI=1S/C17H17N3O2S/c1-9-5-13-12(8-22-14(13)6-10(9)2)7-15(21)18-17-20-19-16(23-17)11-3-4-11/h5-6,8,11H,3-4,7H2,1-2H3,(H,18,20,21)
InChIKeyTWJJPBFYYVILIO-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.96
Rot. Bonds4

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide (PubChem CID 2551171) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
PubChem CID2551171
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
SMILESCc1cc2occ(CC(=O)Nc3nnc(C4CC4)s3)c2cc1C
InChIInChI=1S/C17H17N3O2S/c1-9-5-13-12(8-22-14(13)6-10(9)2)7-15(21)18-17-20-19-16(23-17)11-3-4-11/h5-6,8,11H,3-4,7H2,1-2H3,(H,18,20,21)
InChIKeyTWJJPBFYYVILIO-UHFFFAOYSA-N
XLogP3.96
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide (CID 2551171) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide is Cc1cc2occ(CC(=O)Nc3nnc(C4CC4)s3)c2cc1C.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide?
The InChIKey is TWJJPBFYYVILIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-9-5-13-12(8-22-14(13)6-10(9)2)7-15(21)18-17-20-19-16(23-17)11-3-4-11/h5-6,8,11H,3-4,7H2,1-2H3,(H,18,20,21).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide has a molecular weight of 327.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 2551171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).