1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C24H30N2O3S — CID 67890926

About 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 67890926) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 67890926
• Molecular Formula: C24H30N2O3S
• Molecular Weight: 426.58 g/mol
• Exact Mass: 426.20
• IUPAC Name: 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1c(C)noc1C)CCCC3
• InChI: InChI=1S/C24H30N2O3S/c1-12-19(22(14(3)27)28-24(5,6)7)21(18-13(2)26-29-15(18)4)20-16-10-8-9-11-17(16)30-23(20)25-12/h22H,8-11H2,1-7H3
• InChIKey: JIEIFZYDXRQURH-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 65.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.58
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 67890926) is 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1c(C)noc1C)CCCC3.

What is the InChIKey of 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is JIEIFZYDXRQURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-12-19(22(14(3)27)28-24(5,6)7)21(18-13(2)26-29-15(18)4)20-16-10-8-9-11-17(16)30-23(20)25-12/h22H,8-11H2,1-7H3.

What are the key properties of 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 426.58 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 67890926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).