2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile

C16H20N2O2S — CID 115480086

IUPAC2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile
SMILESCC(C#N)(CSc1ccc2c(c1)OCCCO2)NC1CC1
InChIInChI=1S/C16H20N2O2S/c1-16(10-17,18-12-3-4-12)11-21-13-5-6-14-15(9-13)20-8-2-7-19-14/h5-6,9,12,18H,2-4,7-8,11H2,1H3
InChIKeyZOAPKSWVTFMKMN-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.97
Rot. Bonds5

About 2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile

2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile (PubChem CID 115480086) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile
PubChem CID115480086
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile
SMILESCC(C#N)(CSc1ccc2c(c1)OCCCO2)NC1CC1
InChIInChI=1S/C16H20N2O2S/c1-16(10-17,18-12-3-4-12)11-21-13-5-6-14-15(9-13)20-8-2-7-19-14/h5-6,9,12,18H,2-4,7-8,11H2,1H3
InChIKeyZOAPKSWVTFMKMN-UHFFFAOYSA-N
XLogP2.97
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile
CID 115480092
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 115480090
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
CID 115480492
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 115479467
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile
CID 113318553
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
CID 115480065
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
CID 60870508
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylpentan-2-amine
CID 115480401
2-(cyclopentylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 61055167
2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid
CID 115480116

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile?
The IUPAC name of 2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile (CID 115480086) is 2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile is CC(C#N)(CSc1ccc2c(c1)OCCCO2)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile?
The InChIKey is ZOAPKSWVTFMKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(10-17,18-12-3-4-12)11-21-13-5-6-14-15(9-13)20-8-2-7-19-14/h5-6,9,12,18H,2-4,7-8,11H2,1H3.
What are the key properties of 2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile?
2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile has a molecular weight of 304.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile is sourced from PubChem (CID 115480086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).