2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide

C19H18FN3OS — CID 1239705

IUPAC2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1ccccc1F)CCCCC2
InChIInChI=1S/C19H18FN3OS/c20-15-7-4-5-9-17(15)22-18(24)12-25-19-14(11-21)10-13-6-2-1-3-8-16(13)23-19/h4-5,7,9-10H,1-3,6,8,12H2,(H,22,24)
InChIKeyOYZNMCHGQKUIBJ-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.09
Rot. Bonds4

About 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide

2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 1239705) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID1239705
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1ccccc1F)CCCCC2
InChIInChI=1S/C19H18FN3OS/c20-15-7-4-5-9-17(15)22-18(24)12-25-19-14(11-21)10-13-6-2-1-3-8-16(13)23-19/h4-5,7,9-10H,1-3,6,8,12H2,(H,22,24)
InChIKeyOYZNMCHGQKUIBJ-UHFFFAOYSA-N
XLogP4.09
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (CID 1239705) is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is N#Cc1cc2c(nc1SCC(=O)Nc1ccccc1F)CCCCC2.
What is the InChIKey of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is OYZNMCHGQKUIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS/c20-15-7-4-5-9-17(15)22-18(24)12-25-19-14(11-21)10-13-6-2-1-3-8-16(13)23-19/h4-5,7,9-10H,1-3,6,8,12H2,(H,22,24).
What are the key properties of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 355.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 1239705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).