N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide

C16H17N3O2S — CID 4500315

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1
InChIInChI=1S/C16H17N3O2S/c1-5-13-18-19-16(22-13)17-15(20)14-10(4)11-6-8(2)9(3)7-12(11)21-14/h6-7H,5H2,1-4H3,(H,17,19,20)
InChIKeyAFWGNGMWOBLELE-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.02
Rot. Bonds3

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 4500315) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide
PubChem CID4500315
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1
InChIInChI=1S/C16H17N3O2S/c1-5-13-18-19-16(22-13)17-15(20)14-10(4)11-6-8(2)9(3)7-12(11)21-14/h6-7H,5H2,1-4H3,(H,17,19,20)
InChIKeyAFWGNGMWOBLELE-UHFFFAOYSA-N
XLogP4.02
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide (CID 4500315) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide is CCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The InChIKey is AFWGNGMWOBLELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-5-13-18-19-16(22-13)17-15(20)14-10(4)11-6-8(2)9(3)7-12(11)21-14/h6-7H,5H2,1-4H3,(H,17,19,20).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4500315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).