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

C14H21ClN4O5S — CID 91959602

IUPAC(3-chloro-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(c2Cl)OCCC3)CC1
InChIInChI=1S/C14H21ClN4O5S/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
InChIKeyFBGKWQGSAZRNCJ-UHFFFAOYSA-N
MW392.87 g/mol
LogP0.05
Rot. Bonds5

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

(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone (PubChem CID 91959602) has the molecular formula C14H21ClN4O5S and a molecular weight of 392.87 g/mol. Its IUPAC name is (3-chloro-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-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone
PubChem CID91959602
Molecular FormulaC14H21ClN4O5S
Molecular Weight392.87 g/mol
Exact Mass392.09
IUPAC Name(3-chloro-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(c2Cl)OCCC3)CC1
InChIInChI=1S/C14H21ClN4O5S/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
InChIKeyFBGKWQGSAZRNCJ-UHFFFAOYSA-N
XLogP0.05
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone
CID 91959711
(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-pyrrolidin-1-ylmethanone
CID 91959647
(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 91959655
(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
CID 91959704
ethyl 1-(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)piperidine-3-carboxylate
CID 91959659
(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 91959735
3-chloro-N-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959652
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-chloro-1-(2-methoxyethylsulfonyl)piperidine
CID 63396714
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone
CID 91959385
4-(2-methoxyethylsulfonyl)-N-phenylpiperazine-1-carboxamide
CID 110346706

Frequently Asked Questions

What is the IUPAC name of (3-chloro-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-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone (CID 91959602) is (3-chloro-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-chloro-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-chloro-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(c2Cl)OCCC3)CC1.
What is the InChIKey of (3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is FBGKWQGSAZRNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O5S/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-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone?
(3-chloro-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 392.87 g/mol, XLogP of 0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-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 91959602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).