3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C13H17N3OS — CID 43145481

IUPAC3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCC(C)c1noc(-c2c(N)sc3c2CCCC3)n1
InChIInChI=1S/C13H17N3OS/c1-7(2)12-15-13(17-16-12)10-8-5-3-4-6-9(8)18-11(10)14/h7H,3-6,14H2,1-2H3
InChIKeyPKBMVNSRRRRKHY-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.38
Rot. Bonds2

About 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 43145481) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID43145481
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCC(C)c1noc(-c2c(N)sc3c2CCCC3)n1
InChIInChI=1S/C13H17N3OS/c1-7(2)12-15-13(17-16-12)10-8-5-3-4-6-9(8)18-11(10)14/h7H,3-6,14H2,1-2H3
InChIKeyPKBMVNSRRRRKHY-UHFFFAOYSA-N
XLogP3.38
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 43145481) is 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is CC(C)c1noc(-c2c(N)sc3c2CCCC3)n1.
What is the InChIKey of 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is PKBMVNSRRRRKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-7(2)12-15-13(17-16-12)10-8-5-3-4-6-9(8)18-11(10)14/h7H,3-6,14H2,1-2H3.
What are the key properties of 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 263.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 43145481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).