2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone

C19H22F3N3O4S — CID 110217768

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
SMILESCc1noc2nc(C3CCN(C(=O)CC4CCS(=O)(=O)C4)CC3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H22F3N3O4S/c1-11-17-14(19(20,21)22)9-15(23-18(17)29-24-11)13-2-5-25(6-3-13)16(26)8-12-4-7-30(27,28)10-12/h9,12-13H,2-8,10H2,1H3
InChIKeyNAOMXZKDNMHSHT-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.08
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone

2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone (PubChem CID 110217768) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
PubChem CID110217768
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
SMILESCc1noc2nc(C3CCN(C(=O)CC4CCS(=O)(=O)C4)CC3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H22F3N3O4S/c1-11-17-14(19(20,21)22)9-15(23-18(17)29-24-11)13-2-5-25(6-3-13)16(26)8-12-4-7-30(27,28)10-12/h9,12-13H,2-8,10H2,1H3
InChIKeyNAOMXZKDNMHSHT-UHFFFAOYSA-N
XLogP3.08
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone (CID 110217768) is 2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone is Cc1noc2nc(C3CCN(C(=O)CC4CCS(=O)(=O)C4)CC3)cc(C(F)(F)F)c12.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is NAOMXZKDNMHSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4S/c1-11-17-14(19(20,21)22)9-15(23-18(17)29-24-11)13-2-5-25(6-3-13)16(26)8-12-4-7-30(27,28)10-12/h9,12-13H,2-8,10H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?
2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 445.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110217768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).