3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole

C16H18N4O3S2 — CID 92502865

IUPAC3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
SMILESCC(C)c1cc([C@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)no1
InChIInChI=1S/C16H18N4O3S2/c1-10(2)14-9-12(17-23-14)13-6-4-8-20(13)25(21,22)15-7-3-5-11-16(15)19-24-18-11/h3,5,7,9-10,13H,4,6,8H2,1-2H3/t13-/m1/s1
InChIKeyMBTCBFSCXNXAOA-CYBMUJFWSA-N
MW378.48 g/mol
LogP3.33
Rot. Bonds4

About 3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole

3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole (PubChem CID 92502865) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
PubChem CID92502865
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
SMILESCC(C)c1cc([C@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)no1
InChIInChI=1S/C16H18N4O3S2/c1-10(2)14-9-12(17-23-14)13-6-4-8-20(13)25(21,22)15-7-3-5-11-16(15)19-24-18-11/h3,5,7,9-10,13H,4,6,8H2,1-2H3/t13-/m1/s1
InChIKeyMBTCBFSCXNXAOA-CYBMUJFWSA-N
XLogP3.33
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 50809457
5-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 92894142
3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92877793
3-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92893941
3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92893927
3-[(2R)-1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92877769
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 47002052
3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92894002
4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 22586795
4-[2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 119037593

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The IUPAC name of 3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole (CID 92502865) is 3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The canonical SMILES for 3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole is CC(C)c1cc([C@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)no1.
What is the InChIKey of 3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The InChIKey is MBTCBFSCXNXAOA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-10(2)14-9-12(17-23-14)13-6-4-8-20(13)25(21,22)15-7-3-5-11-16(15)19-24-18-11/h3,5,7,9-10,13H,4,6,8H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole has a molecular weight of 378.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole is sourced from PubChem (CID 92502865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).