[7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone

C19H19F3N2O4S — CID 121387587

IUPAC[7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCc1cc(C(=O)N2CCC3(c4nccs4)OCOC3C2)ccc1OCC(F)(F)F
InChIInChI=1S/C19H19F3N2O4S/c1-12-8-13(2-3-14(12)26-10-19(20,21)22)16(25)24-6-4-18(17-23-5-7-29-17)15(9-24)27-11-28-18/h2-3,5,7-8,15H,4,6,9-11H2,1H3
InChIKeyFCMUVXTYXJUILT-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.51
Rot. Bonds4

About [7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone

[7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 121387587) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is [7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID121387587
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name[7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCc1cc(C(=O)N2CCC3(c4nccs4)OCOC3C2)ccc1OCC(F)(F)F
InChIInChI=1S/C19H19F3N2O4S/c1-12-8-13(2-3-14(12)26-10-19(20,21)22)16(25)24-6-4-18(17-23-5-7-29-17)15(9-24)27-11-28-18/h2-3,5,7-8,15H,4,6,9-11H2,1H3
InChIKeyFCMUVXTYXJUILT-UHFFFAOYSA-N
XLogP3.51
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of [7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 121387587) is [7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for [7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for [7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone is Cc1cc(C(=O)N2CCC3(c4nccs4)OCOC3C2)ccc1OCC(F)(F)F.
What is the InChIKey of [7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is FCMUVXTYXJUILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-12-8-13(2-3-14(12)26-10-19(20,21)22)16(25)24-6-4-18(17-23-5-7-29-17)15(9-24)27-11-28-18/h2-3,5,7-8,15H,4,6,9-11H2,1H3.
What are the key properties of [7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone?
[7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 428.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 121387587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).