3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole

C15H20N2O3S — CID 90624410

IUPAC3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
SMILESCC1CC(C)CN(S(=O)(=O)Cc2noc3ccccc23)C1
InChIInChI=1S/C15H20N2O3S/c1-11-7-12(2)9-17(8-11)21(18,19)10-14-13-5-3-4-6-15(13)20-16-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyVURMTNKHXFOLCE-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.64
Rot. Bonds3

About 3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole

3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole (PubChem CID 90624410) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
PubChem CID90624410
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
SMILESCC1CC(C)CN(S(=O)(=O)Cc2noc3ccccc23)C1
InChIInChI=1S/C15H20N2O3S/c1-11-7-12(2)9-17(8-11)21(18,19)10-14-13-5-3-4-6-15(13)20-16-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyVURMTNKHXFOLCE-UHFFFAOYSA-N
XLogP2.64
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol
CID 154737367
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624435
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 126893892
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 129328510
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 99822723

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole?
The IUPAC name of 3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole (CID 90624410) is 3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole is CC1CC(C)CN(S(=O)(=O)Cc2noc3ccccc23)C1.
What is the InChIKey of 3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole?
The InChIKey is VURMTNKHXFOLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11-7-12(2)9-17(8-11)21(18,19)10-14-13-5-3-4-6-15(13)20-16-14/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole?
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole has a molecular weight of 308.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole is sourced from PubChem (CID 90624410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).