4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile

C15H21N3S — CID 107269409

IUPAC4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(N2CCSC(C)(C)CC2)c(C#N)c(C)n1
InChIInChI=1S/C15H21N3S/c1-11-9-14(13(10-16)12(2)17-11)18-6-5-15(3,4)19-8-7-18/h9H,5-8H2,1-4H3
InChIKeyUMYPZHNMEBRAJD-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.29
Rot. Bonds1

About 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile

4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile (PubChem CID 107269409) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile
PubChem CID107269409
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(N2CCSC(C)(C)CC2)c(C#N)c(C)n1
InChIInChI=1S/C15H21N3S/c1-11-9-14(13(10-16)12(2)17-11)18-6-5-15(3,4)19-8-7-18/h9H,5-8H2,1-4H3
InChIKeyUMYPZHNMEBRAJD-UHFFFAOYSA-N
XLogP3.29
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454982
2,6-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carbonitrile
CID 81060173
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5,6-dimethylpyridazine-4-carbonitrile
CID 107269419
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454974
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 81042005
2,6-dimethyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carbonitrile
CID 81060762
2,6-dimethyl-4-(2,2,6-trimethylmorpholin-4-yl)pyridine-3-carbonitrile
CID 81042170
4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid
CID 82904975
2,6-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 113282062
2,6-dimethyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 91645884
3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid
CID 81049314
4-[4-(azepane-1-carbonyl)piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396507

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile (CID 107269409) is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile is Cc1cc(N2CCSC(C)(C)CC2)c(C#N)c(C)n1.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile?
The InChIKey is UMYPZHNMEBRAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11-9-14(13(10-16)12(2)17-11)18-6-5-15(3,4)19-8-7-18/h9H,5-8H2,1-4H3.
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile?
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile has a molecular weight of 275.42 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 107269409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).