2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C17H21N3O2S — CID 695453

IUPAC2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(=O)N1CCOCC1)CCCCC2
InChIInChI=1S/C17H21N3O2S/c18-11-14-10-13-4-2-1-3-5-15(13)19-17(14)23-12-16(21)20-6-8-22-9-7-20/h10H,1-9,12H2
InChIKeyJYAIKSIGGORELE-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.17
Rot. Bonds3

About 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 695453) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID695453
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(=O)N1CCOCC1)CCCCC2
InChIInChI=1S/C17H21N3O2S/c18-11-14-10-13-4-2-1-3-5-15(13)19-17(14)23-12-16(21)20-6-8-22-9-7-20/h10H,1-9,12H2
InChIKeyJYAIKSIGGORELE-UHFFFAOYSA-N
XLogP2.17
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile with MolForge

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Related Compounds

4-Methyl-2-(2-morpholin-4-ylethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 690946
4,6-Dimethyl-2-(2-morpholin-4-ylethylsulfanyl)pyridine-3-carbonitrile
CID 919961
isopropyl 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetate
CID 1951125
2-{[2-oxo-2-(1-piperidinyl)ethyl]thio}-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 710311
N-benzyl-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-ethylacetamide
CID 5223232
2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N,N-diethylacetamide
CID 744025
2-(2-Morpholin-4-yl-2-oxo-ethylsulfanyl)-6-phenyl-4-trifluoromethyl-nicotinonitrile
CID 1128971
2-[(3-cyano-6-phenyl-2-pyridinyl)thio]-N,N-diethylacetamide
CID 973728
2-(2-Morpholin-4-yl-ethylsulfanyl)-6-phenyl-4-trifluoromethyl-nicotinonitrile
CID 1086366
4,6-Dimethyl-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyridine-3-carbonitrile
CID 710309
2-{[2-(4-Morpholinyl)ethyl]sulfanyl}-6-phenylnicotinonitrile
CID 902361
2-{[2-(Morpholin-4-yl)-2-oxoethyl]sulfanyl}-4,6-diphenylpyridine-3-carbonitrile
CID 1038660

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 695453) is 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1SCC(=O)N1CCOCC1)CCCCC2.
What is the InChIKey of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is JYAIKSIGGORELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c18-11-14-10-13-4-2-1-3-5-15(13)19-17(14)23-12-16(21)20-6-8-22-9-7-20/h10H,1-9,12H2.
What are the key properties of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 331.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 695453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).