N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine

C15H18N2OS2 — CID 62451687

IUPACN-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine
SMILESCNCCCCOc1cc2sc(C)nc2c2sccc12
InChIInChI=1S/C15H18N2OS2/c1-10-17-14-13(20-10)9-12(11-5-8-19-15(11)14)18-7-4-3-6-16-2/h5,8-9,16H,3-4,6-7H2,1-2H3
InChIKeyPWUBIDDVJDYARL-UHFFFAOYSA-N
MW306.46 g/mol
LogP4.20
Rot. Bonds6

About N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine

N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine (PubChem CID 62451687) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine
PubChem CID62451687
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC NameN-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine
SMILESCNCCCCOc1cc2sc(C)nc2c2sccc12
InChIInChI=1S/C15H18N2OS2/c1-10-17-14-13(20-10)9-12(11-5-8-19-15(11)14)18-7-4-3-6-16-2/h5,8-9,16H,3-4,6-7H2,1-2H3
InChIKeyPWUBIDDVJDYARL-UHFFFAOYSA-N
XLogP4.20
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 54.20
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-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine?
The IUPAC name of N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine (CID 62451687) is N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine.
What is the SMILES notation for N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine?
The canonical SMILES for N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine is CNCCCCOc1cc2sc(C)nc2c2sccc12.
What is the InChIKey of N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine?
The InChIKey is PWUBIDDVJDYARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-10-17-14-13(20-10)9-12(11-5-8-19-15(11)14)18-7-4-3-6-16-2/h5,8-9,16H,3-4,6-7H2,1-2H3.
What are the key properties of N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine?
N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine has a molecular weight of 306.46 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine is sourced from PubChem (CID 62451687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).