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

C14H19N3OS — CID 61324210

IUPAC2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(C)C(N)c1noc(-c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C14H19N3OS/c1-8(2)12(15)13-16-14(18-17-13)11-7-9-5-3-4-6-10(9)19-11/h7-8,12H,3-6,15H2,1-2H3
InChIKeyXTYZTWHTEMHNCN-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.33
Rot. Bonds3

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

2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 61324210) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID61324210
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(C)C(N)c1noc(-c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C14H19N3OS/c1-8(2)12(15)13-16-14(18-17-13)11-7-9-5-3-4-6-10(9)19-11/h7-8,12H,3-6,15H2,1-2H3
InChIKeyXTYZTWHTEMHNCN-UHFFFAOYSA-N
XLogP3.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 61324210) is 2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CC(C)C(N)c1noc(-c2cc3c(s2)CCCC3)n1.
What is the InChIKey of 2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is XTYZTWHTEMHNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-8(2)12(15)13-16-14(18-17-13)11-7-9-5-3-4-6-10(9)19-11/h7-8,12H,3-6,15H2,1-2H3.
What are the key properties of 2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 277.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 61324210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).