N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

C19H26N2OS2 — CID 20913339

IUPACN-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESO=C(NCCCN1CCCC1)C1=Cc2sc3c(c2CS1)CCCC3
InChIInChI=1S/C19H26N2OS2/c22-19(20-8-5-11-21-9-3-4-10-21)18-12-17-15(13-23-18)14-6-1-2-7-16(14)24-17/h12H,1-11,13H2,(H,20,22)
InChIKeyYJSJJTJQLROFGI-UHFFFAOYSA-N
MW362.56 g/mol
LogP3.82
Rot. Bonds5

About N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (PubChem CID 20913339) has the molecular formula C19H26N2OS2 and a molecular weight of 362.56 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
PubChem CID20913339
Molecular FormulaC19H26N2OS2
Molecular Weight362.56 g/mol
Exact Mass362.15
IUPAC NameN-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESO=C(NCCCN1CCCC1)C1=Cc2sc3c(c2CS1)CCCC3
InChIInChI=1S/C19H26N2OS2/c22-19(20-8-5-11-21-9-3-4-10-21)18-12-17-15(13-23-18)14-6-1-2-7-16(14)24-17/h12H,1-11,13H2,(H,20,22)
InChIKeyYJSJJTJQLROFGI-UHFFFAOYSA-N
XLogP3.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide with MolForge

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Related Compounds

N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913327
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 6622893
N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3244633
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95166108
5-hydroxy-N-(3-piperidin-1-ylpropyl)pyridine-3-carboxamide
CID 55258279
3,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 142245309
N-(3-piperidin-1-ylpropyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 35377516
3,5-dibromo-N-(3-piperidin-1-ylpropyl)benzamide
CID 107980133
N-(3-piperazin-1-ylpropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43443281
5-bromo-N-(3-pyrrolidin-1-ylpropyl)thiophene-3-carboxamide
CID 60735543
N-[3-(4-hydroxypiperidin-1-yl)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 111434010
2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107029176

Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (CID 20913339) is N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.
What is the SMILES notation for N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The canonical SMILES for N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is O=C(NCCCN1CCCC1)C1=Cc2sc3c(c2CS1)CCCC3.
What is the InChIKey of N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The InChIKey is YJSJJTJQLROFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS2/c22-19(20-8-5-11-21-9-3-4-10-21)18-12-17-15(13-23-18)14-6-1-2-7-16(14)24-17/h12H,1-11,13H2,(H,20,22).
What are the key properties of N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide has a molecular weight of 362.56 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is sourced from PubChem (CID 20913339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).