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

C16H22N2OS — CID 62974110

IUPAC[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine
SMILESCC1CN(Cc2c(CN)sc3ccccc23)CCCO1
InChIInChI=1S/C16H22N2OS/c1-12-10-18(7-4-8-19-12)11-14-13-5-2-3-6-15(13)20-16(14)9-17/h2-3,5-6,12H,4,7-11,17H2,1H3
InChIKeyOKFDZCNIFOQSCN-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.97
Rot. Bonds3

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

[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 62974110) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is [3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine
PubChem CID62974110
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine
SMILESCC1CN(Cc2c(CN)sc3ccccc23)CCCO1
InChIInChI=1S/C16H22N2OS/c1-12-10-18(7-4-8-19-12)11-14-13-5-2-3-6-15(13)20-16(14)9-17/h2-3,5-6,12H,4,7-11,17H2,1H3
InChIKeyOKFDZCNIFOQSCN-UHFFFAOYSA-N
XLogP2.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(piperidin-1-ylmethyl)-1-benzothiophen-2-yl]methanamine
CID 62425059
[3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine
CID 55141926
1-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 62434463
[3-[(4-cyclopropylpiperazin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 62412418
[3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 114597100
1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine
CID 46785337
[2-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]phenyl]methanamine
CID 81322728
N-methyl-1-[3-[(3-methylpyrrolidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 62427654
N-methyl-1-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzofuran-3-yl]methanamine
CID 62974116
[3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62458958
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 114679074
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine
CID 82753721

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine (CID 62974110) is [3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine is CC1CN(Cc2c(CN)sc3ccccc23)CCCO1.
What is the InChIKey of [3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is OKFDZCNIFOQSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-12-10-18(7-4-8-19-12)11-14-13-5-2-3-6-15(13)20-16(14)9-17/h2-3,5-6,12H,4,7-11,17H2,1H3.
What are the key properties of [3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine?
[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 290.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 62974110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).