(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

C21H21F3N4O4S — CID 112808020

IUPAC(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1noc2nc(C(C)C)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)c12
InChIInChI=1S/C21H21F3N4O4S/c1-11(2)15-10-13(17-12(3)26-32-20(17)25-15)21(29)27-6-8-28(9-7-27)33(30,31)16-5-4-14(22)18(23)19(16)24/h4-5,10-11H,6-9H2,1-3H3
InChIKeyCFUVDZSNIVHHQQ-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.22
Rot. Bonds4

About (3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 112808020) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is (3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID112808020
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Name(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1noc2nc(C(C)C)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)c12
InChIInChI=1S/C21H21F3N4O4S/c1-11(2)15-10-13(17-12(3)26-32-20(17)25-15)21(29)27-6-8-28(9-7-27)33(30,31)16-5-4-14(22)18(23)19(16)24/h4-5,10-11H,6-9H2,1-3H3
InChIKeyCFUVDZSNIVHHQQ-UHFFFAOYSA-N
XLogP3.22
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 78831717
(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 46976481
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 30702624
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 45495158
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 38033394
N-methyl-1-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 78864229
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108569871
[4-(3-methoxyphenyl)piperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 53369293
2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858866
[4-(ethylaminomethyl)piperidin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone;hydrochloride
CID 119645422
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26995914
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 78875642

Frequently Asked Questions

What is the IUPAC name of (3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 112808020) is (3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is Cc1noc2nc(C(C)C)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)c12.
What is the InChIKey of (3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is CFUVDZSNIVHHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-11(2)15-10-13(17-12(3)26-32-20(17)25-15)21(29)27-6-8-28(9-7-27)33(30,31)16-5-4-14(22)18(23)19(16)24/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of (3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 482.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 112808020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).