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

C21H23FN4O4S — CID 78831717

IUPAC[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1noc2nc(C(C)C)cc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c12
InChIInChI=1S/C21H23FN4O4S/c1-13(2)18-12-17(19-14(3)24-30-20(19)23-18)21(27)25-7-9-26(10-8-25)31(28,29)16-6-4-5-15(22)11-16/h4-6,11-13H,7-10H2,1-3H3
InChIKeyZFMSRHKTWWVOFD-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.94
Rot. Bonds4

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

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (PubChem CID 78831717) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
PubChem CID78831717
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1noc2nc(C(C)C)cc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c12
InChIInChI=1S/C21H23FN4O4S/c1-13(2)18-12-17(19-14(3)24-30-20(19)23-18)21(27)25-7-9-26(10-8-25)31(28,29)16-6-4-5-15(22)11-16/h4-6,11-13H,7-10H2,1-3H3
InChIKeyZFMSRHKTWWVOFD-UHFFFAOYSA-N
XLogP2.94
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 9156672
[4-(3-methoxyphenyl)piperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 53369293
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 30702624
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
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
(2,4-difluorophenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4805726
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-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9369945
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8574219

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (CID 78831717) is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is Cc1noc2nc(C(C)C)cc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c12.
What is the InChIKey of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The InChIKey is ZFMSRHKTWWVOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-13(2)18-12-17(19-14(3)24-30-20(19)23-18)21(27)25-7-9-26(10-8-25)31(28,29)16-6-4-5-15(22)11-16/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone has a molecular weight of 446.50 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 78831717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).