(1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine

C16H18N2OS — CID 97224314

IUPAC(1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
SMILESCc1noc(C)c1[C@H](C)NCc1cc2ccccc2s1
InChIInChI=1S/C16H18N2OS/c1-10(16-11(2)18-19-12(16)3)17-9-14-8-13-6-4-5-7-15(13)20-14/h4-8,10,17H,9H2,1-3H3/t10-/m0/s1
InChIKeyICBSRZAYAKNCHD-JTQLQIEISA-N
MW286.40 g/mol
LogP4.36
Rot. Bonds4

About (1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine

(1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine (PubChem CID 97224314) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
PubChem CID97224314
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
SMILESCc1noc(C)c1[C@H](C)NCc1cc2ccccc2s1
InChIInChI=1S/C16H18N2OS/c1-10(16-11(2)18-19-12(16)3)17-9-14-8-13-6-4-5-7-15(13)20-14/h4-8,10,17H,9H2,1-3H3/t10-/m0/s1
InChIKeyICBSRZAYAKNCHD-JTQLQIEISA-N
XLogP4.36
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine?
The IUPAC name of (1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine (CID 97224314) is (1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine.
What is the SMILES notation for (1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine?
The canonical SMILES for (1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine is Cc1noc(C)c1[C@H](C)NCc1cc2ccccc2s1.
What is the InChIKey of (1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine?
The InChIKey is ICBSRZAYAKNCHD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N2OS/c1-10(16-11(2)18-19-12(16)3)17-9-14-8-13-6-4-5-7-15(13)20-14/h4-8,10,17H,9H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine?
(1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine has a molecular weight of 286.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine is sourced from PubChem (CID 97224314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).