[7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone

C20H22F3N3O6S — CID 121387601

IUPAC[7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
SMILESCOc1nc(C(=O)N2CCC3(c4csc(C)n4)OCOC3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C20H22F3N3O6S/c1-12-24-15(10-33-12)19-5-6-26(9-16(19)30-11-32-19)18(27)13-3-4-14(17(25-13)28-2)29-7-8-31-20(21,22)23/h3-4,10,16H,5-9,11H2,1-2H3
InChIKeyBIZRUALHRQNXKS-UHFFFAOYSA-N
MW489.47 g/mol
LogP2.88
Rot. Bonds7

About [7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone

[7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone (PubChem CID 121387601) has the molecular formula C20H22F3N3O6S and a molecular weight of 489.47 g/mol. Its IUPAC name is [7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
PubChem CID121387601
Molecular FormulaC20H22F3N3O6S
Molecular Weight489.47 g/mol
Exact Mass489.12
IUPAC Name[7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
SMILESCOc1nc(C(=O)N2CCC3(c4csc(C)n4)OCOC3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C20H22F3N3O6S/c1-12-24-15(10-33-12)19-5-6-26(9-16(19)30-11-32-19)18(27)13-3-4-14(17(25-13)28-2)29-7-8-31-20(21,22)23/h3-4,10,16H,5-9,11H2,1-2H3
InChIKeyBIZRUALHRQNXKS-UHFFFAOYSA-N
XLogP2.88
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone with MolForge

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Related Compounds

[(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387351
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387680
[(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387403
[(3aR,7aR)-7a-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 153321324
[(7aS)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387314
[(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3,3-difluorocyclobutyl)methoxy]-6-methoxy-2-pyridinyl]methanone
CID 121387522
(2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387779
[(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138473956
[(3aR,7aR)-7a-(6-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138473963
[(3aR,7aR)-7a-(4-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone;molecular hydrogen
CID 158179995
[7a-(3-chlorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-pyridinyl]methanone
CID 121387753
[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone
CID 121387508

Frequently Asked Questions

What is the IUPAC name of [7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?
The IUPAC name of [7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone (CID 121387601) is [7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone.
What is the SMILES notation for [7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?
The canonical SMILES for [7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone is COc1nc(C(=O)N2CCC3(c4csc(C)n4)OCOC3C2)ccc1OCCOC(F)(F)F.
What is the InChIKey of [7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?
The InChIKey is BIZRUALHRQNXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O6S/c1-12-24-15(10-33-12)19-5-6-26(9-16(19)30-11-32-19)18(27)13-3-4-14(17(25-13)28-2)29-7-8-31-20(21,22)23/h3-4,10,16H,5-9,11H2,1-2H3.
What are the key properties of [7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?
[7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone has a molecular weight of 489.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone is sourced from PubChem (CID 121387601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).