3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile

C14H25N3O2S — CID 102886086

IUPAC3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile
SMILESCCCNC1(C#N)CCC(N2CCS(=O)(=O)CC2C)C1
InChIInChI=1S/C14H25N3O2S/c1-3-6-16-14(11-15)5-4-13(9-14)17-7-8-20(18,19)10-12(17)2/h12-13,16H,3-10H2,1-2H3
InChIKeyBUNBLSVUDNBTMI-UHFFFAOYSA-N
MW299.44 g/mol
LogP0.92
Rot. Bonds4

About 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile

3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile (PubChem CID 102886086) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile
PubChem CID102886086
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile
SMILESCCCNC1(C#N)CCC(N2CCS(=O)(=O)CC2C)C1
InChIInChI=1S/C14H25N3O2S/c1-3-6-16-14(11-15)5-4-13(9-14)17-7-8-20(18,19)10-12(17)2/h12-13,16H,3-10H2,1-2H3
InChIKeyBUNBLSVUDNBTMI-UHFFFAOYSA-N
XLogP0.92
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(propylamino)-3-(2,3,5-trimethylpiperidin-1-yl)cyclopentane-1-carbonitrile
CID 114596275
3-(4-cyclopropylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627197
3-methyl-1-(propylamino)cyclopentane-1-carbonitrile
CID 64500336
3-(3,4-dimethoxypyrrolidin-1-yl)-1-(propylamino)cyclopentane-1-carbonitrile
CID 103537832
3-(4-butan-2-ylpiperazin-1-yl)-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639447
1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid
CID 102886193
3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79625356
3-(3-methylpiperidin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79625038
3-(3-ethoxypiperidin-1-yl)-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639773
3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639960
1-(propylamino)-3-(2-propylimidazol-1-yl)cyclopentane-1-carbonitrile
CID 79638335
3-(2-propan-2-ylimidazol-1-yl)-1-(propylamino)cyclopentane-1-carbonitrile
CID 79638589

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile (CID 102886086) is 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile is CCCNC1(C#N)CCC(N2CCS(=O)(=O)CC2C)C1.
What is the InChIKey of 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile?
The InChIKey is BUNBLSVUDNBTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-3-6-16-14(11-15)5-4-13(9-14)17-7-8-20(18,19)10-12(17)2/h12-13,16H,3-10H2,1-2H3.
What are the key properties of 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile?
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile has a molecular weight of 299.44 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 102886086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).