(4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C22H28N2O2S — CID 110142610

IUPAC(4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCC1(C)Oc2ccccc2[C@H]2OCC3(CCN(Cc4cscn4)CC3)C[C@@H]21
InChIInChI=1S/C22H28N2O2S/c1-21(2)18-11-22(7-9-24(10-8-22)12-16-13-27-15-23-16)14-25-20(18)17-5-3-4-6-19(17)26-21/h3-6,13,15,18,20H,7-12,14H2,1-2H3/t18-,20+/m0/s1
InChIKeyMVPXBKYZQKAQIT-AZUAARDMSA-N
MW384.55 g/mol
LogP4.67
Rot. Bonds2

About (4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

(4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 110142610) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name(4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID110142610
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCC1(C)Oc2ccccc2[C@H]2OCC3(CCN(Cc4cscn4)CC3)C[C@@H]21
InChIInChI=1S/C22H28N2O2S/c1-21(2)18-11-22(7-9-24(10-8-22)12-16-13-27-15-23-16)14-25-20(18)17-5-3-4-6-19(17)26-21/h3-6,13,15,18,20H,7-12,14H2,1-2H3/t18-,20+/m0/s1
InChIKeyMVPXBKYZQKAQIT-AZUAARDMSA-N
XLogP4.67
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of (4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 110142610) is (4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for (4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for (4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(Cc4cscn4)CC3)C[C@@H]21.
What is the InChIKey of (4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is MVPXBKYZQKAQIT-AZUAARDMSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-21(2)18-11-22(7-9-24(10-8-22)12-16-13-27-15-23-16)14-25-20(18)17-5-3-4-6-19(17)26-21/h3-6,13,15,18,20H,7-12,14H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of (4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
(4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 384.55 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 110142610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).