[(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone

C21H25FN2O4S — CID 138473960

IUPAC[(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone
SMILESCc1cc(C(=O)N2CC[C@@]3(c4nccs4)OCO[C@@H]3C2)ccc1OCC(C)(C)F
InChIInChI=1S/C21H25FN2O4S/c1-14-10-15(4-5-16(14)26-12-20(2,3)22)18(25)24-8-6-21(19-23-7-9-29-19)17(11-24)27-13-28-21/h4-5,7,9-10,17H,6,8,11-13H2,1-3H3/t17-,21-/m1/s1
InChIKeyXKXLJGZUDZJYJX-DYESRHJHSA-N
MW420.51 g/mol
LogP3.69
Rot. Bonds5

About [(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone

[(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone (PubChem CID 138473960) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone
PubChem CID138473960
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name[(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone
SMILESCc1cc(C(=O)N2CC[C@@]3(c4nccs4)OCO[C@@H]3C2)ccc1OCC(C)(C)F
InChIInChI=1S/C21H25FN2O4S/c1-14-10-15(4-5-16(14)26-12-20(2,3)22)18(25)24-8-6-21(19-23-7-9-29-19)17(11-24)27-13-28-21/h4-5,7,9-10,17H,6,8,11-13H2,1-3H3/t17-,21-/m1/s1
InChIKeyXKXLJGZUDZJYJX-DYESRHJHSA-N
XLogP3.69
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone?
The IUPAC name of [(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone (CID 138473960) is [(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone.
What is the SMILES notation for [(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone?
The canonical SMILES for [(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone is Cc1cc(C(=O)N2CC[C@@]3(c4nccs4)OCO[C@@H]3C2)ccc1OCC(C)(C)F.
What is the InChIKey of [(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone?
The InChIKey is XKXLJGZUDZJYJX-DYESRHJHSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-14-10-15(4-5-16(14)26-12-20(2,3)22)18(25)24-8-6-21(19-23-7-9-29-19)17(11-24)27-13-28-21/h4-5,7,9-10,17H,6,8,11-13H2,1-3H3/t17-,21-/m1/s1.
What are the key properties of [(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone?
[(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone has a molecular weight of 420.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone is sourced from PubChem (CID 138473960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).