1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone

C18H25NO3S — CID 136568042

IUPAC1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone
SMILESCc1cc(C)cc(C2CCN(C(=O)CC3CS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C18H25NO3S/c1-13-7-14(2)9-17(8-13)16-3-5-19(6-4-16)18(20)10-15-11-23(21,22)12-15/h7-9,15-16H,3-6,10-12H2,1-2H3
InChIKeyUCOIXGMPVNOLIW-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.44
Rot. Bonds3

About 1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone

1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone (PubChem CID 136568042) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone
PubChem CID136568042
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone
SMILESCc1cc(C)cc(C2CCN(C(=O)CC3CS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C18H25NO3S/c1-13-7-14(2)9-17(8-13)16-3-5-19(6-4-16)18(20)10-15-11-23(21,22)12-15/h7-9,15-16H,3-6,10-12H2,1-2H3
InChIKeyUCOIXGMPVNOLIW-UHFFFAOYSA-N
XLogP2.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51943549
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone
CID 9372548
2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110215132
2-(1,1-dioxothiolan-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63250693
2-cyclohexyl-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 22585642
2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110346624
2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
CID 110217768
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
1-[4-(methylamino)piperidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 119562932
2-[1-[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]piperidin-4-yl]acetic acid
CID 119178178
1-[4-(4-methylphenyl)piperidin-1-yl]-2-[(1R)-2-piperidin-1-ylcyclohexyl]ethanone
CID 163638608
3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
CID 166367931

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone?
The IUPAC name of 1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone (CID 136568042) is 1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone.
What is the SMILES notation for 1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone?
The canonical SMILES for 1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone is Cc1cc(C)cc(C2CCN(C(=O)CC3CS(=O)(=O)C3)CC2)c1.
What is the InChIKey of 1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone?
The InChIKey is UCOIXGMPVNOLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-13-7-14(2)9-17(8-13)16-3-5-19(6-4-16)18(20)10-15-11-23(21,22)12-15/h7-9,15-16H,3-6,10-12H2,1-2H3.
What are the key properties of 1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone?
1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone has a molecular weight of 335.47 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 136568042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).