[3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine

C15H20N2OS — CID 55141926

IUPAC[3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2ccccc2c1CN1CCCOCC1
InChIInChI=1S/C15H20N2OS/c16-10-15-13(11-17-6-3-8-18-9-7-17)12-4-1-2-5-14(12)19-15/h1-2,4-5H,3,6-11,16H2
InChIKeyDJKPOFIORLVABZ-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.58
Rot. Bonds3

About [3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine

[3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine (PubChem CID 55141926) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is [3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine
PubChem CID55141926
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name[3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2ccccc2c1CN1CCCOCC1
InChIInChI=1S/C15H20N2OS/c16-10-15-13(11-17-6-3-8-18-9-7-17)12-4-1-2-5-14(12)19-15/h1-2,4-5H,3,6-11,16H2
InChIKeyDJKPOFIORLVABZ-UHFFFAOYSA-N
XLogP2.58
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine (CID 55141926) is [3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine is NCc1sc2ccccc2c1CN1CCCOCC1.
What is the InChIKey of [3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine?
The InChIKey is DJKPOFIORLVABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c16-10-15-13(11-17-6-3-8-18-9-7-17)12-4-1-2-5-14(12)19-15/h1-2,4-5H,3,6-11,16H2.
What are the key properties of [3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine?
[3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine has a molecular weight of 276.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 55141926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).