(4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]

C21H26N2O2S — CID 110143982

IUPAC(4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
SMILESCc1ccc2c(c1)OC1(CCN(Cc3cscn3)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C21H26N2O2S/c1-15-4-5-17-19(11-15)25-21(18-3-2-10-24-20(17)18)6-8-23(9-7-21)12-16-13-26-14-22-16/h4-5,11,13-14,18,20H,2-3,6-10,12H2,1H3/t18-,20+/m0/s1
InChIKeyLRZYJLIBAMCLDE-AZUAARDMSA-N
MW370.52 g/mol
LogP4.35
Rot. Bonds2

About (4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]

(4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] (PubChem CID 110143982) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine].

Molecular Properties

Compound Name(4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
PubChem CID110143982
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name(4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
SMILESCc1ccc2c(c1)OC1(CCN(Cc3cscn3)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C21H26N2O2S/c1-15-4-5-17-19(11-15)25-21(18-3-2-10-24-20(17)18)6-8-23(9-7-21)12-16-13-26-14-22-16/h4-5,11,13-14,18,20H,2-3,6-10,12H2,1H3/t18-,20+/m0/s1
InChIKeyLRZYJLIBAMCLDE-AZUAARDMSA-N
XLogP4.35
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The IUPAC name of (4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] (CID 110143982) is (4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine].
What is the SMILES notation for (4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The canonical SMILES for (4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] is Cc1ccc2c(c1)OC1(CCN(Cc3cscn3)CC1)[C@H]1CCCO[C@H]21.
What is the InChIKey of (4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The InChIKey is LRZYJLIBAMCLDE-AZUAARDMSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-15-4-5-17-19(11-15)25-21(18-3-2-10-24-20(17)18)6-8-23(9-7-21)12-16-13-26-14-22-16/h4-5,11,13-14,18,20H,2-3,6-10,12H2,1H3/t18-,20+/m0/s1.
What are the key properties of (4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
(4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] has a molecular weight of 370.52 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-8-methyl-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] is sourced from PubChem (CID 110143982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).