(2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

C23H23ClF2N4O3S — CID 164725598

IUPAC(2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4cccc5c4OCCO5)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C23H23ClF2N4O3S/c1-13-8-22(21-15(7-19(24)34-21)23(25,26)12-33-22)9-16(27-13)17-11-30(29-28-17)10-14-3-2-4-18-20(14)32-6-5-31-18/h2-4,7,11,13,16,27H,5-6,8-10,12H2,1H3/t13-,16-,22-/m0/s1
InChIKeyDKBIDHQGWAOESC-ODIUBACGSA-N
MW508.98 g/mol
LogP4.64
Rot. Bonds3

About (2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

(2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725598) has the molecular formula C23H23ClF2N4O3S and a molecular weight of 508.98 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725598
Molecular FormulaC23H23ClF2N4O3S
Molecular Weight508.98 g/mol
Exact Mass508.11
IUPAC Name(2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4cccc5c4OCCO5)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C23H23ClF2N4O3S/c1-13-8-22(21-15(7-19(24)34-21)23(25,26)12-33-22)9-16(27-13)17-11-30(29-28-17)10-14-3-2-4-18-20(14)32-6-5-31-18/h2-4,7,11,13,16,27H,5-6,8-10,12H2,1H3/t13-,16-,22-/m0/s1
InChIKeyDKBIDHQGWAOESC-ODIUBACGSA-N
XLogP4.64
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 164725598) is (2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4cccc5c4OCCO5)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is DKBIDHQGWAOESC-ODIUBACGSA-N. The full InChI is InChI=1S/C23H23ClF2N4O3S/c1-13-8-22(21-15(7-19(24)34-21)23(25,26)12-33-22)9-16(27-13)17-11-30(29-28-17)10-14-3-2-4-18-20(14)32-6-5-31-18/h2-4,7,11,13,16,27H,5-6,8-10,12H2,1H3/t13-,16-,22-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 508.98 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-2'-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).