1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile

C14H16N2S — CID 116999078

IUPAC1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile
SMILESN#CC1(Cc2ccc3c(c2)SCCN3)CCC1
InChIInChI=1S/C14H16N2S/c15-10-14(4-1-5-14)9-11-2-3-12-13(8-11)17-7-6-16-12/h2-3,8,16H,1,4-7,9H2
InChIKeyWABDBCWLDQUPIL-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.44
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile

1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile (PubChem CID 116999078) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile
PubChem CID116999078
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile
SMILESN#CC1(Cc2ccc3c(c2)SCCN3)CCC1
InChIInChI=1S/C14H16N2S/c15-10-14(4-1-5-14)9-11-2-3-12-13(8-11)17-7-6-16-12/h2-3,8,16H,1,4-7,9H2
InChIKeyWABDBCWLDQUPIL-UHFFFAOYSA-N
XLogP3.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclopropan-1-amine
CID 116999100
1-[1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclopropyl]-N-methylmethanamine
CID 116999077
[3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol
CID 116999086
1-[1-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)cyclobutyl]-N-methylmethanamine
CID 116999282
1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 65376198
3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile
CID 116999004
1-(2,3-dihydro-1H-inden-5-ylmethyl)cyclooctane-1-carbonitrile
CID 80601961
1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80601404
7-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 116998930
[1-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)cyclopropyl]methanamine
CID 116998995
1-[(4-iodophenyl)methyl]cyclopentane-1-carbonitrile
CID 65490985
3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile
CID 116999263

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile (CID 116999078) is 1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile is N#CC1(Cc2ccc3c(c2)SCCN3)CCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile?
The InChIKey is WABDBCWLDQUPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c15-10-14(4-1-5-14)9-11-2-3-12-13(8-11)17-7-6-16-12/h2-3,8,16H,1,4-7,9H2.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile?
1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile has a molecular weight of 244.36 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 116999078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).