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

C14H19N3OS — CID 55039601

IUPACN-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCNCCCc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C14H19N3OS/c1-15-8-4-7-13-16-17-14(18-13)12-9-10-5-2-3-6-11(10)19-12/h9,15H,2-8H2,1H3
InChIKeyTXCDETSCQRELDS-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.83
Rot. Bonds5

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

N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 55039601) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID55039601
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC NameN-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCNCCCc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C14H19N3OS/c1-15-8-4-7-13-16-17-14(18-13)12-9-10-5-2-3-6-11(10)19-12/h9,15H,2-8H2,1H3
InChIKeyTXCDETSCQRELDS-UHFFFAOYSA-N
XLogP2.83
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 55039601) is N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine is CNCCCc1nnc(-c2cc3c(s2)CCCC3)o1.
What is the InChIKey of N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is TXCDETSCQRELDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-15-8-4-7-13-16-17-14(18-13)12-9-10-5-2-3-6-11(10)19-12/h9,15H,2-8H2,1H3.
What are the key properties of N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 277.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 55039601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).