2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

C13H16N2OS — CID 112641658

IUPAC2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOC1CCCCc2cn(Cc3cncs3)cc21
InChIInChI=1S/C13H16N2OS/c16-13-4-2-1-3-10-6-15(8-12(10)13)7-11-5-14-9-17-11/h5-6,8-9,13,16H,1-4,7H2
InChIKeyIKICMBAYSQOSSE-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.75
Rot. Bonds2

About 2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (PubChem CID 112641658) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
PubChem CID112641658
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOC1CCCCc2cn(Cc3cncs3)cc21
InChIInChI=1S/C13H16N2OS/c16-13-4-2-1-3-10-6-15(8-12(10)13)7-11-5-14-9-17-11/h5-6,8-9,13,16H,1-4,7H2
InChIKeyIKICMBAYSQOSSE-UHFFFAOYSA-N
XLogP2.75
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The IUPAC name of 2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (CID 112641658) is 2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.
What is the SMILES notation for 2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The canonical SMILES for 2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is OC1CCCCc2cn(Cc3cncs3)cc21.
What is the InChIKey of 2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The InChIKey is IKICMBAYSQOSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c16-13-4-2-1-3-10-6-15(8-12(10)13)7-11-5-14-9-17-11/h5-6,8-9,13,16H,1-4,7H2.
What are the key properties of 2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol has a molecular weight of 248.35 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is sourced from PubChem (CID 112641658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).