1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

C22H30N2O2S — CID 23587709

IUPAC1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCCCCn1c2c(cc(C(=O)NCCc3cccs3)c1=O)CCCCCC2
InChIInChI=1S/C22H30N2O2S/c1-2-3-14-24-20-11-7-5-4-6-9-17(20)16-19(22(24)26)21(25)23-13-12-18-10-8-15-27-18/h8,10,15-16H,2-7,9,11-14H2,1H3,(H,23,25)
InChIKeyLTDFOJUUOCYVGE-UHFFFAOYSA-N
MW386.56 g/mol
LogP4.34
Rot. Bonds7

About 1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 23587709) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID23587709
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCCCCn1c2c(cc(C(=O)NCCc3cccs3)c1=O)CCCCCC2
InChIInChI=1S/C22H30N2O2S/c1-2-3-14-24-20-11-7-5-4-6-9-17(20)16-19(22(24)26)21(25)23-13-12-18-10-8-15-27-18/h8,10,15-16H,2-7,9,11-14H2,1H3,(H,23,25)
InChIKeyLTDFOJUUOCYVGE-UHFFFAOYSA-N
XLogP4.34
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The IUPAC name of 1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 23587709) is 1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.
What is the SMILES notation for 1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The canonical SMILES for 1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is CCCCn1c2c(cc(C(=O)NCCc3cccs3)c1=O)CCCCCC2.
What is the InChIKey of 1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is LTDFOJUUOCYVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-2-3-14-24-20-11-7-5-4-6-9-17(20)16-19(22(24)26)21(25)23-13-12-18-10-8-15-27-18/h8,10,15-16H,2-7,9,11-14H2,1H3,(H,23,25).
What are the key properties of 1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 386.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 23587709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).