(2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C20H26ClFN4O3S — CID 164725515

IUPAC(2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CC4(F)CCOCC4)nn3)N1)OC[C@@H](O)c1cc(Cl)sc12
InChIInChI=1S/C20H26ClFN4O3S/c1-12-7-20(18-13(6-17(21)30-18)16(27)10-29-20)8-14(23-12)15-9-26(25-24-15)11-19(22)2-4-28-5-3-19/h6,9,12,14,16,23,27H,2-5,7-8,10-11H2,1H3/t12-,14-,16+,20-/m0/s1
InChIKeyWEYAMOBJPBWZHM-APDCYYIMSA-N
MW456.97 g/mol
LogP3.28
Rot. Bonds3

About (2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 164725515) has the molecular formula C20H26ClFN4O3S and a molecular weight of 456.97 g/mol. Its IUPAC name is (2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID164725515
Molecular FormulaC20H26ClFN4O3S
Molecular Weight456.97 g/mol
Exact Mass456.14
IUPAC Name(2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CC4(F)CCOCC4)nn3)N1)OC[C@@H](O)c1cc(Cl)sc12
InChIInChI=1S/C20H26ClFN4O3S/c1-12-7-20(18-13(6-17(21)30-18)16(27)10-29-20)8-14(23-12)15-9-26(25-24-15)11-19(22)2-4-28-5-3-19/h6,9,12,14,16,23,27H,2-5,7-8,10-11H2,1H3/t12-,14-,16+,20-/m0/s1
InChIKeyWEYAMOBJPBWZHM-APDCYYIMSA-N
XLogP3.28
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 164725515) is (2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is C[C@H]1C[C@@]2(C[C@@H](c3cn(CC4(F)CCOCC4)nn3)N1)OC[C@@H](O)c1cc(Cl)sc12.
What is the InChIKey of (2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is WEYAMOBJPBWZHM-APDCYYIMSA-N. The full InChI is InChI=1S/C20H26ClFN4O3S/c1-12-7-20(18-13(6-17(21)30-18)16(27)10-29-20)8-14(23-12)15-9-26(25-24-15)11-19(22)2-4-28-5-3-19/h6,9,12,14,16,23,27H,2-5,7-8,10-11H2,1H3/t12-,14-,16+,20-/m0/s1.
What are the key properties of (2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 456.97 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S,6'S,7S)-2-chloro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 164725515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).