5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C17H21N3OS — CID 3156252

IUPAC5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCC(C)(C)C(=O)CSc1nc2c(cc1C#N)N1CCC2CC1
InChIInChI=1S/C17H21N3OS/c1-17(2,3)14(21)10-22-16-12(9-18)8-13-15(19-16)11-4-6-20(13)7-5-11/h8,11H,4-7,10H2,1-3H3
InChIKeyNVJRLBPZJXVAFD-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.36
Rot. Bonds3

About 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 3156252) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID3156252
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCC(C)(C)C(=O)CSc1nc2c(cc1C#N)N1CCC2CC1
InChIInChI=1S/C17H21N3OS/c1-17(2,3)14(21)10-22-16-12(9-18)8-13-15(19-16)11-4-6-20(13)7-5-11/h8,11H,4-7,10H2,1-3H3
InChIKeyNVJRLBPZJXVAFD-UHFFFAOYSA-N
XLogP3.36
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile with MolForge

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Related Compounds

2-((7-Cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)thio)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 5297519
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(3-cyanophenyl)acetamide
CID 5299230
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 5299540
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5297365
6-[(2-fluorobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 5299547
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(4-fluorobenzyl)acetamide
CID 5299997
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]acetamide
CID 5297363
6-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 1973493
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1511521
5-[4-(4-Fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 5245220
5-[(4-Fluorophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 171985979
2-(3,3-Dimethyl-2-oxobutylthio)-6-methyl-5,6,7,8-tetrahydropyridino[3,2-c]pyri dine-3-carbonitrile
CID 1086291

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 3156252) is 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is CC(C)(C)C(=O)CSc1nc2c(cc1C#N)N1CCC2CC1.
What is the InChIKey of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is NVJRLBPZJXVAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-17(2,3)14(21)10-22-16-12(9-18)8-13-15(19-16)11-4-6-20(13)7-5-11/h8,11H,4-7,10H2,1-3H3.
What are the key properties of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 315.44 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 3156252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).