N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine

C16H19N3O2S — CID 133358731

IUPACN-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCOc1cccc2cc(C(C)Nc3nc(CC)ns3)oc12
InChIInChI=1S/C16H19N3O2S/c1-4-14-18-16(22-19-14)17-10(3)13-9-11-7-6-8-12(20-5-2)15(11)21-13/h6-10H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyPAJBPOPQFHBQGO-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.42
Rot. Bonds6

About N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine

N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine (PubChem CID 133358731) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
PubChem CID133358731
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCOc1cccc2cc(C(C)Nc3nc(CC)ns3)oc12
InChIInChI=1S/C16H19N3O2S/c1-4-14-18-16(22-19-14)17-10(3)13-9-11-7-6-8-12(20-5-2)15(11)21-13/h6-10H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyPAJBPOPQFHBQGO-UHFFFAOYSA-N
XLogP4.42
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine (CID 133358731) is N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine is CCOc1cccc2cc(C(C)Nc3nc(CC)ns3)oc12.
What is the InChIKey of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is PAJBPOPQFHBQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-4-14-18-16(22-19-14)17-10(3)13-9-11-7-6-8-12(20-5-2)15(11)21-13/h6-10H,4-5H2,1-3H3,(H,17,18,19).
What are the key properties of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 317.41 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133358731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).