[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone

C24H31N3O3S — CID 85103336

IUPAC[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone
SMILESCc1cccc(C)c1C=CC1CCN(C(=O)C2(n3ccnc3)CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C24H31N3O3S/c1-19-4-3-5-20(2)22(19)7-6-21-8-13-26(14-9-21)23(28)24(27-15-12-25-18-27)10-16-31(29,30)17-11-24/h3-7,12,15,18,21H,8-11,13-14,16-17H2,1-2H3
InChIKeyHOWBCXQSBMVCNF-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.36
Rot. Bonds4

About [4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone

[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone (PubChem CID 85103336) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone
PubChem CID85103336
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone
SMILESCc1cccc(C)c1C=CC1CCN(C(=O)C2(n3ccnc3)CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C24H31N3O3S/c1-19-4-3-5-20(2)22(19)7-6-21-8-13-26(14-9-21)23(28)24(27-15-12-25-18-27)10-16-31(29,30)17-11-24/h3-7,12,15,18,21H,8-11,13-14,16-17H2,1-2H3
InChIKeyHOWBCXQSBMVCNF-UHFFFAOYSA-N
XLogP3.36
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone
CID 10340371
1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 10000480
2-amino-1-[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 67442232
1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 10366310
1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 51003459
azetidin-1-yl-(4-imidazol-1-yl-1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone;formic acid
CID 155873678
2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone
CID 58870180
1-[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 67444746
1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride
CID 67442441
azetidin-1-yl-(1-ethylsulfonyl-4-imidazol-1-ylpiperidin-4-yl)methanone;formic acid
CID 155873466
2-[(3S)-3-aminopiperidin-1-yl]-1-[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone
CID 67442460
(1-aminocyclopentyl)-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]methanone
CID 59686436

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone?
The IUPAC name of [4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone (CID 85103336) is [4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone is Cc1cccc(C)c1C=CC1CCN(C(=O)C2(n3ccnc3)CCS(=O)(=O)CC2)CC1.
What is the InChIKey of [4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone?
The InChIKey is HOWBCXQSBMVCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-19-4-3-5-20(2)22(19)7-6-21-8-13-26(14-9-21)23(28)24(27-15-12-25-18-27)10-16-31(29,30)17-11-24/h3-7,12,15,18,21H,8-11,13-14,16-17H2,1-2H3.
What are the key properties of [4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone?
[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone has a molecular weight of 441.60 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-(4-imidazol-1-yl-1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 85103336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).