2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide

C25H31N3OS — CID 4125675

IUPAC2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSC1=C(C#N)C2(CCCCC2)C2=C(CCCCC2)N1
InChIInChI=1S/C25H31N3OS/c1-18-10-6-7-12-21(18)27-23(29)17-30-24-20(16-26)25(14-8-3-9-15-25)19-11-4-2-5-13-22(19)28-24/h6-7,10,12,28H,2-5,8-9,11,13-15,17H2,1H3,(H,27,29)
InChIKeyWJACKONNIDQBKU-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.17
Rot. Bonds4

About 2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide

2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide (PubChem CID 4125675) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
PubChem CID4125675
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSC1=C(C#N)C2(CCCCC2)C2=C(CCCCC2)N1
InChIInChI=1S/C25H31N3OS/c1-18-10-6-7-12-21(18)27-23(29)17-30-24-20(16-26)25(14-8-3-9-15-25)19-11-4-2-5-13-22(19)28-24/h6-7,10,12,28H,2-5,8-9,11,13-15,17H2,1H3,(H,27,29)
InChIKeyWJACKONNIDQBKU-UHFFFAOYSA-N
XLogP6.17
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide (CID 4125675) is 2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSC1=C(C#N)C2(CCCCC2)C2=C(CCCCC2)N1.
What is the InChIKey of 2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide?
The InChIKey is WJACKONNIDQBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-18-10-6-7-12-21(18)27-23(29)17-30-24-20(16-26)25(14-8-3-9-15-25)19-11-4-2-5-13-22(19)28-24/h6-7,10,12,28H,2-5,8-9,11,13-15,17H2,1H3,(H,27,29).
What are the key properties of 2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide?
2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide has a molecular weight of 421.61 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 4125675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).