5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine

C17H13N3OS — CID 155486329

IUPAC5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCc1c(-c2nnc(Nc3ccccc3)s2)oc2ccccc12
InChIInChI=1S/C17H13N3OS/c1-11-13-9-5-6-10-14(13)21-15(11)16-19-20-17(22-16)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,20)
InChIKeyDHBRMSVRORPIAJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP5.00
Rot. Bonds3

About 5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine

5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 155486329) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID155486329
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCc1c(-c2nnc(Nc3ccccc3)s2)oc2ccccc12
InChIInChI=1S/C17H13N3OS/c1-11-13-9-5-6-10-14(13)21-15(11)16-19-20-17(22-16)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,20)
InChIKeyDHBRMSVRORPIAJ-UHFFFAOYSA-N
XLogP5.00
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.38
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine (CID 155486329) is 5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine is Cc1c(-c2nnc(Nc3ccccc3)s2)oc2ccccc12.
What is the InChIKey of 5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is DHBRMSVRORPIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c1-11-13-9-5-6-10-14(13)21-15(11)16-19-20-17(22-16)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,20).
What are the key properties of 5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine?
5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 307.38 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1-benzofuran-2-yl)-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 155486329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).