2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C20H22N4O2S — CID 158199592

IUPAC2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESc1cc(-c2c3c(nc(O[C@H]4CCOC4)c2C2=NN=NC2)CCCCC3)cs1
InChIInChI=1S/C20H22N4O2S/c1-2-4-15-16(5-3-1)22-20(26-14-6-8-25-11-14)19(17-10-21-24-23-17)18(15)13-7-9-27-12-13/h7,9,12,14H,1-6,8,10-11H2/t14-/m0/s1
InChIKeyGATOVBYNCMVNIH-AWEZNQCLSA-N
MW382.49 g/mol
LogP4.42
Rot. Bonds4

About 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 158199592) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID158199592
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESc1cc(-c2c3c(nc(O[C@H]4CCOC4)c2C2=NN=NC2)CCCCC3)cs1
InChIInChI=1S/C20H22N4O2S/c1-2-4-15-16(5-3-1)22-20(26-14-6-8-25-11-14)19(17-10-21-24-23-17)18(15)13-7-9-27-12-13/h7,9,12,14H,1-6,8,10-11H2/t14-/m0/s1
InChIKeyGATOVBYNCMVNIH-AWEZNQCLSA-N
XLogP4.42
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine with MolForge

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Related Compounds

4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 147924372
2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 118589169
2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 90042560
4-(2-methyl-4-pyridinyl)-2-[(3S)-oxolan-3-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 118589209
4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 160659015
2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384720
6-chloro-3-methyl-2-(oxolan-3-yloxy)pyridine
CID 144854870
2-methyl-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133462232
5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione
CID 71122179
4-(oxolan-3-yloxy)quinazolin-2-amine
CID 80876588
N-[[4,6-dimethyl-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 63556322
5-chloro-6-[(3R)-oxolan-3-yl]oxypyridin-2-amine
CID 177179845

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 158199592) is 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is c1cc(-c2c3c(nc(O[C@H]4CCOC4)c2C2=NN=NC2)CCCCC3)cs1.
What is the InChIKey of 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is GATOVBYNCMVNIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-2-4-15-16(5-3-1)22-20(26-14-6-8-25-11-14)19(17-10-21-24-23-17)18(15)13-7-9-27-12-13/h7,9,12,14H,1-6,8,10-11H2/t14-/m0/s1.
What are the key properties of 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 382.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 158199592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).