3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile

C16H22N2S — CID 107455022

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile
SMILESCC1(C)CCN(C(CC#N)c2ccccc2)CCS1
InChIInChI=1S/C16H22N2S/c1-16(2)9-11-18(12-13-19-16)15(8-10-17)14-6-4-3-5-7-14/h3-7,15H,8-9,11-13H2,1-2H3
InChIKeyKRJQSNZLFADYME-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.86
Rot. Bonds3

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile (PubChem CID 107455022) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile
PubChem CID107455022
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile
SMILESCC1(C)CCN(C(CC#N)c2ccccc2)CCS1
InChIInChI=1S/C16H22N2S/c1-16(2)9-11-18(12-13-19-16)15(8-10-17)14-6-4-3-5-7-14/h3-7,15H,8-9,11-13H2,1-2H3
InChIKeyKRJQSNZLFADYME-UHFFFAOYSA-N
XLogP3.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-dimethylpyrrolidin-1-yl)-3-phenylpropanenitrile
CID 63219905
3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-phenylpropanenitrile
CID 62779738
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 107454286
2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454319
3-(2,6-dimethylmorpholin-4-yl)-3-phenylpropanenitrile
CID 62780582
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol
CID 107459467
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylacetohydrazide
CID 107458803
3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile
CID 104976929
3-(3-methylpiperazin-1-yl)-3-phenylpropanenitrile
CID 65449769
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine
CID 107454005
N-[2-(4,4-dimethylpiperidin-1-yl)-2-phenylethyl]propan-1-amine
CID 62930999
3-[3-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropanenitrile
CID 64597905

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile (CID 107455022) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile is CC1(C)CCN(C(CC#N)c2ccccc2)CCS1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile?
The InChIKey is KRJQSNZLFADYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-16(2)9-11-18(12-13-19-16)15(8-10-17)14-6-4-3-5-7-14/h3-7,15H,8-9,11-13H2,1-2H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile has a molecular weight of 274.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile is sourced from PubChem (CID 107455022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).