cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone

C17H20N2O4S — CID 75131760

IUPACcyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccc2oc(C3CCN(C(=O)C4CC4)C3)nc2c1
InChIInChI=1S/C17H20N2O4S/c1-2-24(21,22)13-5-6-15-14(9-13)18-16(23-15)12-7-8-19(10-12)17(20)11-3-4-11/h5-6,9,11-12H,2-4,7-8,10H2,1H3
InChIKeyQIXAVGNQIFKZSA-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.35
Rot. Bonds4

About cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone

cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 75131760) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID75131760
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namecyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccc2oc(C3CCN(C(=O)C4CC4)C3)nc2c1
InChIInChI=1S/C17H20N2O4S/c1-2-24(21,22)13-5-6-15-14(9-13)18-16(23-15)12-7-8-19(10-12)17(20)11-3-4-11/h5-6,9,11-12H,2-4,7-8,10H2,1H3
InChIKeyQIXAVGNQIFKZSA-UHFFFAOYSA-N
XLogP2.35
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615135
5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
CID 75132020
5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615140
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953
methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate
CID 71847434
methyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate
CID 97029922
[3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 75131646
N-[2-[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87682953
2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119856661
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2352829
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 43012683

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone (CID 75131760) is cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone is CCS(=O)(=O)c1ccc2oc(C3CCN(C(=O)C4CC4)C3)nc2c1.
What is the InChIKey of cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is QIXAVGNQIFKZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-2-24(21,22)13-5-6-15-14(9-13)18-16(23-15)12-7-8-19(10-12)17(20)11-3-4-11/h5-6,9,11-12H,2-4,7-8,10H2,1H3.
What are the key properties of cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone?
cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 348.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 75131760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).