2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

C14H19N3OS — CID 55152771

IUPAC2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1N1CCCOCC1)CCC2
InChIInChI=1S/C14H19N3OS/c15-13(19)11-9-10-3-1-4-12(10)16-14(11)17-5-2-7-18-8-6-17/h9H,1-8H2,(H2,15,19)
InChIKeyLDPHVJARCJAEHP-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.43
Rot. Bonds2

About 2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 55152771) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID55152771
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1N1CCCOCC1)CCC2
InChIInChI=1S/C14H19N3OS/c15-13(19)11-9-10-3-1-4-12(10)16-14(11)17-5-2-7-18-8-6-17/h9H,1-8H2,(H2,15,19)
InChIKeyLDPHVJARCJAEHP-UHFFFAOYSA-N
XLogP1.43
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 55152771) is 2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is NC(=S)c1cc2c(nc1N1CCCOCC1)CCC2.
What is the InChIKey of 2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is LDPHVJARCJAEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c15-13(19)11-9-10-3-1-4-12(10)16-14(11)17-5-2-7-18-8-6-17/h9H,1-8H2,(H2,15,19).
What are the key properties of 2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 277.39 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 55152771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).