2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine

C18H19N3O2S2 — CID 71713610

IUPAC2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
SMILESO=S(=O)(N1CCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C18H19N3O2S2/c22-25(23,20-11-4-5-12-20)21-13-10-16-17(14-21)24-18(19-16)9-8-15-6-2-1-3-7-15/h1-3,6-7H,4-5,10-14H2
InChIKeyAFRDXYQVLBIYMU-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.24
Rot. Bonds2

About 2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine

2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine (PubChem CID 71713610) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine.

Molecular Properties

Compound Name2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
PubChem CID71713610
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
SMILESO=S(=O)(N1CCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C18H19N3O2S2/c22-25(23,20-11-4-5-12-20)21-13-10-16-17(14-21)24-18(19-16)9-8-15-6-2-1-3-7-15/h1-3,6-7H,4-5,10-14H2
InChIKeyAFRDXYQVLBIYMU-UHFFFAOYSA-N
XLogP2.24
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine?
The IUPAC name of 2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine (CID 71713610) is 2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine.
What is the SMILES notation for 2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine?
The canonical SMILES for 2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine is O=S(=O)(N1CCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1.
What is the InChIKey of 2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine?
The InChIKey is AFRDXYQVLBIYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c22-25(23,20-11-4-5-12-20)21-13-10-16-17(14-21)24-18(19-16)9-8-15-6-2-1-3-7-15/h1-3,6-7H,4-5,10-14H2.
What are the key properties of 2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine?
2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine has a molecular weight of 373.50 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine is sourced from PubChem (CID 71713610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).