(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone

C14H21BrN4O5S — CID 91959711

IUPAC(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone
SMILESCOCCS(=O)(=O)N1CCN(C(=O)c2nn3c(c2Br)OCCC3)CC1
InChIInChI=1S/C14H21BrN4O5S/c1-23-9-10-25(21,22)18-6-4-17(5-7-18)13(20)12-11(15)14-19(16-12)3-2-8-24-14/h2-10H2,1H3
InChIKeyAVPGGXNTHFEONU-UHFFFAOYSA-N
MW437.32 g/mol
LogP0.16
Rot. Bonds5

About (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone

(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone (PubChem CID 91959711) has the molecular formula C14H21BrN4O5S and a molecular weight of 437.32 g/mol. Its IUPAC name is (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone
PubChem CID91959711
Molecular FormulaC14H21BrN4O5S
Molecular Weight437.32 g/mol
Exact Mass436.04
IUPAC Name(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone
SMILESCOCCS(=O)(=O)N1CCN(C(=O)c2nn3c(c2Br)OCCC3)CC1
InChIInChI=1S/C14H21BrN4O5S/c1-23-9-10-25(21,22)18-6-4-17(5-7-18)13(20)12-11(15)14-19(16-12)3-2-8-24-14/h2-10H2,1H3
InChIKeyAVPGGXNTHFEONU-UHFFFAOYSA-N
XLogP0.16
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone
CID 91959602
(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
CID 91959704
(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 91959735
(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 91959655
1-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110346697
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone
CID 91959494
4-(2-methoxyethylsulfonyl)-N-phenylpiperazine-1-carboxamide
CID 110346706
7-methyl-N-[2-(4-propylsulfonylpiperazin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
CID 91959930
azepan-1-yl-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methanone
CID 110335461
3-(propoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 151502970
4-chloro-1-(2-methoxyethylsulfonyl)piperidine
CID 63396714
tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate
CID 110605694

Frequently Asked Questions

What is the IUPAC name of (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone (CID 91959711) is (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone is COCCS(=O)(=O)N1CCN(C(=O)c2nn3c(c2Br)OCCC3)CC1.
What is the InChIKey of (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is AVPGGXNTHFEONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O5S/c1-23-9-10-25(21,22)18-6-4-17(5-7-18)13(20)12-11(15)14-19(16-12)3-2-8-24-14/h2-10H2,1H3.
What are the key properties of (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone?
(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 437.32 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91959711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).