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

C21H26N2O3S — CID 110144046

IUPAC(4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol
SMILESCc1ncsc1CN1CCC2(CC1)Oc1c(O)cccc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C21H26N2O3S/c1-14-18(27-13-22-14)12-23-9-7-21(8-10-23)16-5-3-11-25-19(16)15-4-2-6-17(24)20(15)26-21/h2,4,6,13,16,19,24H,3,5,7-12H2,1H3/t16-,19+/m0/s1
InChIKeyQGPDTVRBNVBKNL-QFBILLFUSA-N
MW386.52 g/mol
LogP4.05
Rot. Bonds2

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

(4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol (PubChem CID 110144046) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol.

Molecular Properties

Compound Name(4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol
PubChem CID110144046
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol
SMILESCc1ncsc1CN1CCC2(CC1)Oc1c(O)cccc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C21H26N2O3S/c1-14-18(27-13-22-14)12-23-9-7-21(8-10-23)16-5-3-11-25-19(16)15-4-2-6-17(24)20(15)26-21/h2,4,6,13,16,19,24H,3,5,7-12H2,1H3/t16-,19+/m0/s1
InChIKeyQGPDTVRBNVBKNL-QFBILLFUSA-N
XLogP4.05
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]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'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol?
The IUPAC name of (4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol (CID 110144046) is (4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]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'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol?
The canonical SMILES for (4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol is Cc1ncsc1CN1CCC2(CC1)Oc1c(O)cccc1[C@H]1OCCC[C@@H]12.
What is the InChIKey of (4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol?
The InChIKey is QGPDTVRBNVBKNL-QFBILLFUSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-14-18(27-13-22-14)12-23-9-7-21(8-10-23)16-5-3-11-25-19(16)15-4-2-6-17(24)20(15)26-21/h2,4,6,13,16,19,24H,3,5,7-12H2,1H3/t16-,19+/m0/s1.
What are the key properties of (4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol?
(4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol has a molecular weight of 386.52 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol is sourced from PubChem (CID 110144046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).