4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C20H22ClFN6S — CID 73296555

IUPAC4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC1CCN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)CC1
InChIInChI=1S/C20H22ClFN6S/c21-16-7-6-15(29-16)17-13-4-2-1-3-5-14(13)23-20(18(17)19-24-26-27-25-19)28-10-8-12(22)9-11-28/h6-7,12H,1-5,8-11H2,(H,24,25,26,27)
InChIKeyIVPJUDIYSBSOPG-UHFFFAOYSA-N
MW432.96 g/mol
LogP4.85
Rot. Bonds3

About 4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 73296555) has the molecular formula C20H22ClFN6S and a molecular weight of 432.96 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID73296555
Molecular FormulaC20H22ClFN6S
Molecular Weight432.96 g/mol
Exact Mass432.13
IUPAC Name4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC1CCN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)CC1
InChIInChI=1S/C20H22ClFN6S/c21-16-7-6-15(29-16)17-13-4-2-1-3-5-14(13)23-20(18(17)19-24-26-27-25-19)28-10-8-12(22)9-11-28/h6-7,12H,1-5,8-11H2,(H,24,25,26,27)
InChIKeyIVPJUDIYSBSOPG-UHFFFAOYSA-N
XLogP4.85
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 73296555) is 4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is FC1CCN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)CC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is IVPJUDIYSBSOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6S/c21-16-7-6-15(29-16)17-13-4-2-1-3-5-14(13)23-20(18(17)19-24-26-27-25-19)28-10-8-12(22)9-11-28/h6-7,12H,1-5,8-11H2,(H,24,25,26,27).
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 432.96 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 73296555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).