3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile

C16H17N3O4S — CID 155902110

IUPAC3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCOc1cc(C2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)on1
InChIInChI=1S/C16H17N3O4S/c1-22-16-10-15(23-18-16)13-5-7-19(8-6-13)24(20,21)14-4-2-3-12(9-14)11-17/h2-4,9-10,13H,5-8H2,1H3
InChIKeyYHELXVBDFPKPON-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.12
Rot. Bonds4

About 3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile

3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 155902110) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID155902110
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCOc1cc(C2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)on1
InChIInChI=1S/C16H17N3O4S/c1-22-16-10-15(23-18-16)13-5-7-19(8-6-13)24(20,21)14-4-2-3-12(9-14)11-17/h2-4,9-10,13H,5-8H2,1H3
InChIKeyYHELXVBDFPKPON-UHFFFAOYSA-N
XLogP2.12
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 94797843
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
CID 3258260
3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 46287371
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 7510224
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184
4-(3-cyanophenyl)sulfonylmorpholine-2-carbonitrile
CID 78946042

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile (CID 155902110) is 3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile is COc1cc(C2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)on1.
What is the InChIKey of 3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is YHELXVBDFPKPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-22-16-10-15(23-18-16)13-5-7-19(8-6-13)24(20,21)14-4-2-3-12(9-14)11-17/h2-4,9-10,13H,5-8H2,1H3.
What are the key properties of 3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile?
3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 347.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 155902110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).