5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole

C19H27N3O3S — CID 75615135

IUPAC5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(C3CCN(C4CCN(C)CC4)C3)nc2c1
InChIInChI=1S/C19H27N3O3S/c1-3-26(23,24)16-4-5-18-17(12-16)20-19(25-18)14-6-11-22(13-14)15-7-9-21(2)10-8-15/h4-5,12,14-15H,3,6-11,13H2,1-2H3
InChIKeyMLHQPXPDUXVXHR-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.50
Rot. Bonds4

About 5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole

5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole (PubChem CID 75615135) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole
PubChem CID75615135
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(C3CCN(C4CCN(C)CC4)C3)nc2c1
InChIInChI=1S/C19H27N3O3S/c1-3-26(23,24)16-4-5-18-17(12-16)20-19(25-18)14-6-11-22(13-14)15-7-9-21(2)10-8-15/h4-5,12,14-15H,3,6-11,13H2,1-2H3
InChIKeyMLHQPXPDUXVXHR-UHFFFAOYSA-N
XLogP2.50
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 75131760
5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615140
5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
CID 75132020
methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate
CID 75132039
2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
N-[2-[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87682953
5-ethylsulfonyl-2-hexyl-1,3-benzoxazole
CID 68741368
2-tert-butyl-5-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615688
2-(2,3-dihydro-1H-inden-5-yl)-5-ethylsulfonyl-1,3-benzoxazole
CID 25211317
2-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,3-benzoxazole
CID 131902815
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2352829
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole (CID 75615135) is 5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(C3CCN(C4CCN(C)CC4)C3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole?
The InChIKey is MLHQPXPDUXVXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-3-26(23,24)16-4-5-18-17(12-16)20-19(25-18)14-6-11-22(13-14)15-7-9-21(2)10-8-15/h4-5,12,14-15H,3,6-11,13H2,1-2H3.
What are the key properties of 5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole?
5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole has a molecular weight of 377.51 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 75615135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).