(6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

C21H20F3N3O2S — CID 146090684

IUPAC(6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
SMILESCc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCSCC(C)C3)c12
InChIInChI=1S/C21H20F3N3O2S/c1-12-10-27(6-7-30-11-12)20(28)16-9-17(25-19-18(16)13(2)26-29-19)14-4-3-5-15(8-14)21(22,23)24/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyHSJXGPVCBNTXGE-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.04
Rot. Bonds2

About (6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

(6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone (PubChem CID 146090684) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is (6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name(6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
PubChem CID146090684
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name(6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
SMILESCc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCSCC(C)C3)c12
InChIInChI=1S/C21H20F3N3O2S/c1-12-10-27(6-7-30-11-12)20(28)16-9-17(25-19-18(16)13(2)26-29-19)14-4-3-5-15(8-14)21(22,23)24/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyHSJXGPVCBNTXGE-UHFFFAOYSA-N
XLogP5.04
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 146096271
(3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 146096301
[3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 146089266
2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 146088331
[3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 166304502
3-methyl-N-pyrrolidin-3-yl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119451225
3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119501530
(4-hydroxypiperidin-1-yl)-[3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 112810042
[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 51302466
N-(1-aminopropan-2-yl)-N,3-dimethyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119582702
1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119935
(3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112509

Frequently Asked Questions

What is the IUPAC name of (6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
The IUPAC name of (6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone (CID 146090684) is (6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for (6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
The canonical SMILES for (6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone is Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCSCC(C)C3)c12.
What is the InChIKey of (6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
The InChIKey is HSJXGPVCBNTXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-12-10-27(6-7-30-11-12)20(28)16-9-17(25-19-18(16)13(2)26-29-19)14-4-3-5-15(8-14)21(22,23)24/h3-5,8-9,12H,6-7,10-11H2,1-2H3.
What are the key properties of (6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
(6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone has a molecular weight of 435.47 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 146090684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).