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

C20H24N2O3S — CID 110143986

IUPAC(4aS,10bS)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol
SMILESOc1cccc2c1OC1(CCN(Cc3nccs3)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C20H24N2O3S/c23-16-5-1-3-14-18-15(4-2-11-24-18)20(25-19(14)16)6-9-22(10-7-20)13-17-21-8-12-26-17/h1,3,5,8,12,15,18,23H,2,4,6-7,9-11,13H2/t15-,18+/m0/s1
InChIKeyHFSSSDZWSKQNMA-MAUKXSAKSA-N
MW372.49 g/mol
LogP3.74
Rot. Bonds2

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

(4aS,10bS)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol (PubChem CID 110143986) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (4aS,10bS)-1'-(1,3-thiazol-2-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-2-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol
PubChem CID110143986
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(4aS,10bS)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol
SMILESOc1cccc2c1OC1(CCN(Cc3nccs3)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C20H24N2O3S/c23-16-5-1-3-14-18-15(4-2-11-24-18)20(25-19(14)16)6-9-22(10-7-20)13-17-21-8-12-26-17/h1,3,5,8,12,15,18,23H,2,4,6-7,9-11,13H2/t15-,18+/m0/s1
InChIKeyHFSSSDZWSKQNMA-MAUKXSAKSA-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-2-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-1'-(1,3-thiazol-2-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-2-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol (CID 110143986) is (4aS,10bS)-1'-(1,3-thiazol-2-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-2-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-2-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol is Oc1cccc2c1OC1(CCN(Cc3nccs3)CC1)[C@H]1CCCO[C@H]21.
What is the InChIKey of (4aS,10bS)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol?
The InChIKey is HFSSSDZWSKQNMA-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-16-5-1-3-14-18-15(4-2-11-24-18)20(25-19(14)16)6-9-22(10-7-20)13-17-21-8-12-26-17/h1,3,5,8,12,15,18,23H,2,4,6-7,9-11,13H2/t15-,18+/m0/s1.
What are the key properties of (4aS,10bS)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol?
(4aS,10bS)-1'-(1,3-thiazol-2-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-2-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol is sourced from PubChem (CID 110143986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).