2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole

C13H16N2O3S — CID 81433357

IUPAC2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole
SMILESCC1CNCC1c1nc2cc(S(C)(=O)=O)ccc2o1
InChIInChI=1S/C13H16N2O3S/c1-8-6-14-7-10(8)13-15-11-5-9(19(2,16)17)3-4-12(11)18-13/h3-5,8,10,14H,6-7H2,1-2H3
InChIKeyGCCBKMSEWGYMDU-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.55
Rot. Bonds2

About 2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole

2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole (PubChem CID 81433357) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole
PubChem CID81433357
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole
SMILESCC1CNCC1c1nc2cc(S(C)(=O)=O)ccc2o1
InChIInChI=1S/C13H16N2O3S/c1-8-6-14-7-10(8)13-15-11-5-9(19(2,16)17)3-4-12(11)18-13/h3-5,8,10,14H,6-7H2,1-2H3
InChIKeyGCCBKMSEWGYMDU-UHFFFAOYSA-N
XLogP1.55
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
CID 454432
3-[5-[[2-(3-Aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline
CID 3135656
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfonyl-1H-pyridin-2-one
CID 454435
2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2078633
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 2377746
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2383742
2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 24816695
2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 24980415
N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 24982110
N-(1-methoxypropan-2-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 25161902
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-benzoylpyrrolidine-2-carboxamide
CID 71624115
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide
CID 71624116

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole (CID 81433357) is 2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole is CC1CNCC1c1nc2cc(S(C)(=O)=O)ccc2o1.
What is the InChIKey of 2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole?
The InChIKey is GCCBKMSEWGYMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8-6-14-7-10(8)13-15-11-5-9(19(2,16)17)3-4-12(11)18-13/h3-5,8,10,14H,6-7H2,1-2H3.
What are the key properties of 2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole?
2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole has a molecular weight of 280.35 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrrolidin-3-yl)-5-methylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 81433357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).