(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone

C19H18N2O4S — CID 90586999

IUPAC(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)C1
InChIInChI=1S/C19H18N2O4S/c1-26(23,24)15-9-10-21(12-15)19(22)14-7-8-17-16(11-14)18(25-20-17)13-5-3-2-4-6-13/h2-8,11,15H,9-10,12H2,1H3
InChIKeyAZDCHWCUYSPCHR-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.75
Rot. Bonds3

About (3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone

(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone (PubChem CID 90586999) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is (3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
PubChem CID90586999
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)C1
InChIInChI=1S/C19H18N2O4S/c1-26(23,24)15-9-10-21(12-15)19(22)14-7-8-17-16(11-14)18(25-20-17)13-5-3-2-4-6-13/h2-8,11,15H,9-10,12H2,1H3
InChIKeyAZDCHWCUYSPCHR-UHFFFAOYSA-N
XLogP2.75
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 99873527
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 55653019
(2,2-dimethylmorpholin-4-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51114484
[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90637498
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 38861430
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9265987
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122341313
(3-phenyl-2,1-benzoxazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30739138
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9450440
(3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121187438

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The IUPAC name of (3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone (CID 90586999) is (3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone.
What is the SMILES notation for (3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The canonical SMILES for (3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone is CS(=O)(=O)C1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)C1.
What is the InChIKey of (3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The InChIKey is AZDCHWCUYSPCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-26(23,24)15-9-10-21(12-15)19(22)14-7-8-17-16(11-14)18(25-20-17)13-5-3-2-4-6-13/h2-8,11,15H,9-10,12H2,1H3.
What are the key properties of (3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone has a molecular weight of 370.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone is sourced from PubChem (CID 90586999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).