(3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone

C24H25Cl2NO3S — CID 55956771

IUPAC(3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2ccccc2SCC2CCCO2)CC1
InChIInChI=1S/C24H25Cl2NO3S/c25-20-8-7-17(14-21(20)26)23(28)16-9-11-27(12-10-16)24(29)19-5-1-2-6-22(19)31-15-18-4-3-13-30-18/h1-2,5-8,14,16,18H,3-4,9-13,15H2
InChIKeyOTXQTAUQJRVRQQ-UHFFFAOYSA-N
MW478.44 g/mol
LogP6.00
Rot. Bonds6

About (3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone

(3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone (PubChem CID 55956771) has the molecular formula C24H25Cl2NO3S and a molecular weight of 478.44 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone
PubChem CID55956771
Molecular FormulaC24H25Cl2NO3S
Molecular Weight478.44 g/mol
Exact Mass477.09
IUPAC Name(3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2ccccc2SCC2CCCO2)CC1
InChIInChI=1S/C24H25Cl2NO3S/c25-20-8-7-17(14-21(20)26)23(28)16-9-11-27(12-10-16)24(29)19-5-1-2-6-22(19)31-15-18-4-3-13-30-18/h1-2,5-8,14,16,18H,3-4,9-13,15H2
InChIKeyOTXQTAUQJRVRQQ-UHFFFAOYSA-N
XLogP6.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)-[1-[2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoyl]piperidin-4-yl]methanone
CID 33183550
1-[2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoyl]-N-phenylpiperidine-4-carboxamide
CID 32913637
[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 55814155
4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720990
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
(3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
CID 55956000
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 46523810
7-[[4-[2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51462086
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-chlorophenyl)methanone
CID 87042975
N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 56580443
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzamide
CID 41118349
(3,4-dichlorophenyl)-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methanone
CID 51123065

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone (CID 55956771) is (3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2ccccc2SCC2CCCO2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone?
The InChIKey is OTXQTAUQJRVRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO3S/c25-20-8-7-17(14-21(20)26)23(28)16-9-11-27(12-10-16)24(29)19-5-1-2-6-22(19)31-15-18-4-3-13-30-18/h1-2,5-8,14,16,18H,3-4,9-13,15H2.
What are the key properties of (3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone?
(3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone has a molecular weight of 478.44 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone is sourced from PubChem (CID 55956771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).