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

C21H26N2O3S — CID 110143984

IUPAC(4aS,10bS)-7-methoxy-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
SMILESCOc1cccc2c1OC1(CCN(Cc3cscn3)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C21H26N2O3S/c1-24-18-6-2-4-16-19-17(5-3-11-25-19)21(26-20(16)18)7-9-23(10-8-21)12-15-13-27-14-22-15/h2,4,6,13-14,17,19H,3,5,7-12H2,1H3/t17-,19+/m0/s1
InChIKeyRMCHWWDQYQXWII-PKOBYXMFSA-N
MW386.52 g/mol
LogP4.05
Rot. Bonds3

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

(4aS,10bS)-7-methoxy-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] (PubChem CID 110143984) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (4aS,10bS)-7-methoxy-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)-7-methoxy-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
PubChem CID110143984
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(4aS,10bS)-7-methoxy-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
SMILESCOc1cccc2c1OC1(CCN(Cc3cscn3)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C21H26N2O3S/c1-24-18-6-2-4-16-19-17(5-3-11-25-19)21(26-20(16)18)7-9-23(10-8-21)12-15-13-27-14-22-15/h2,4,6,13-14,17,19H,3,5,7-12H2,1H3/t17-,19+/m0/s1
InChIKeyRMCHWWDQYQXWII-PKOBYXMFSA-N
XLogP4.05
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,10bS)-7-methoxy-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)-7-methoxy-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)-7-methoxy-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] (CID 110143984) is (4aS,10bS)-7-methoxy-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)-7-methoxy-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)-7-methoxy-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] is COc1cccc2c1OC1(CCN(Cc3cscn3)CC1)[C@H]1CCCO[C@H]21.
What is the InChIKey of (4aS,10bS)-7-methoxy-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The InChIKey is RMCHWWDQYQXWII-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-24-18-6-2-4-16-19-17(5-3-11-25-19)21(26-20(16)18)7-9-23(10-8-21)12-15-13-27-14-22-15/h2,4,6,13-14,17,19H,3,5,7-12H2,1H3/t17-,19+/m0/s1.
What are the key properties of (4aS,10bS)-7-methoxy-1'-(1,3-thiazol-4-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
(4aS,10bS)-7-methoxy-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 386.52 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-7-methoxy-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 110143984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).