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

C22H25ClN4O3S — CID 175725299

IUPAC2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCC1CC2(CC(c3cn(Cc4ccc(CO)cc4)nn3)N1)OCC(O)c1cc(Cl)sc12
InChIInChI=1S/C22H25ClN4O3S/c1-13-7-22(21-16(6-20(23)31-21)19(29)12-30-22)8-17(24-13)18-10-27(26-25-18)9-14-2-4-15(11-28)5-3-14/h2-6,10,13,17,19,24,28-29H,7-9,11-12H2,1H3
InChIKeyXUDYBWSJXISGBO-UHFFFAOYSA-N
MW460.99 g/mol
LogP3.31
Rot. Bonds4

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

2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 175725299) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is 2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID175725299
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCC1CC2(CC(c3cn(Cc4ccc(CO)cc4)nn3)N1)OCC(O)c1cc(Cl)sc12
InChIInChI=1S/C22H25ClN4O3S/c1-13-7-22(21-16(6-20(23)31-21)19(29)12-30-22)8-17(24-13)18-10-27(26-25-18)9-14-2-4-15(11-28)5-3-14/h2-6,10,13,17,19,24,28-29H,7-9,11-12H2,1H3
InChIKeyXUDYBWSJXISGBO-UHFFFAOYSA-N
XLogP3.31
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]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-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of 2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 175725299) is 2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]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-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for 2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is CC1CC2(CC(c3cn(Cc4ccc(CO)cc4)nn3)N1)OCC(O)c1cc(Cl)sc12.
What is the InChIKey of 2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is XUDYBWSJXISGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-13-7-22(21-16(6-20(23)31-21)19(29)12-30-22)8-17(24-13)18-10-27(26-25-18)9-14-2-4-15(11-28)5-3-14/h2-6,10,13,17,19,24,28-29H,7-9,11-12H2,1H3.
What are the key properties of 2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 460.99 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 175725299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).