(4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol

C20H24N2O3S — CID 110143989

IUPAC(4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol
SMILESOc1cccc2c1OC1(CCN(Cc3cncs3)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C20H24N2O3S/c23-17-5-1-3-15-18-16(4-2-10-24-18)20(25-19(15)17)6-8-22(9-7-20)12-14-11-21-13-26-14/h1,3,5,11,13,16,18,23H,2,4,6-10,12H2/t16-,18+/m0/s1
InChIKeyIRCLUNWCOVJOTL-FUHWJXTLSA-N
MW372.49 g/mol
LogP3.74
Rot. Bonds2

About (4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol

(4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol (PubChem CID 110143989) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol.

Molecular Properties

Compound Name(4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol
PubChem CID110143989
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol
SMILESOc1cccc2c1OC1(CCN(Cc3cncs3)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C20H24N2O3S/c23-17-5-1-3-15-18-16(4-2-10-24-18)20(25-19(15)17)6-8-22(9-7-20)12-14-11-21-13-26-14/h1,3,5,11,13,16,18,23H,2,4,6-10,12H2/t16-,18+/m0/s1
InChIKeyIRCLUNWCOVJOTL-FUHWJXTLSA-N
XLogP3.74
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol?
The IUPAC name of (4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol (CID 110143989) is (4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol.
What is the SMILES notation for (4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol?
The canonical SMILES for (4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol is Oc1cccc2c1OC1(CCN(Cc3cncs3)CC1)[C@H]1CCCO[C@H]21.
What is the InChIKey of (4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol?
The InChIKey is IRCLUNWCOVJOTL-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-17-5-1-3-15-18-16(4-2-10-24-18)20(25-19(15)17)6-8-22(9-7-20)12-14-11-21-13-26-14/h1,3,5,11,13,16,18,23H,2,4,6-10,12H2/t16-,18+/m0/s1.
What are the key properties of (4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol?
(4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol has a molecular weight of 372.49 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol is sourced from PubChem (CID 110143989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).