3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one

C22H30Cl2N2OS — CID 23029995

IUPAC3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
SMILESO=C1SC(CN2CCC(Cc3cc(Cl)ccc3Cl)CC2)CN1C1CCCCC1
InChIInChI=1S/C22H30Cl2N2OS/c23-18-6-7-21(24)17(13-18)12-16-8-10-25(11-9-16)14-20-15-26(22(27)28-20)19-4-2-1-3-5-19/h6-7,13,16,19-20H,1-5,8-12,14-15H2
InChIKeyMMFZTVYETRJMFS-UHFFFAOYSA-N
MW441.47 g/mol
LogP6.12
Rot. Bonds5

About 3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one

3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one (PubChem CID 23029995) has the molecular formula C22H30Cl2N2OS and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
PubChem CID23029995
Molecular FormulaC22H30Cl2N2OS
Molecular Weight441.47 g/mol
Exact Mass440.15
IUPAC Name3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
SMILESO=C1SC(CN2CCC(Cc3cc(Cl)ccc3Cl)CC2)CN1C1CCCCC1
InChIInChI=1S/C22H30Cl2N2OS/c23-18-6-7-21(24)17(13-18)12-16-8-10-25(11-9-16)14-20-15-26(22(27)28-20)19-4-2-1-3-5-19/h6-7,13,16,19-20H,1-5,8-12,14-15H2
InChIKeyMMFZTVYETRJMFS-UHFFFAOYSA-N
XLogP6.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one
CID 23029537
3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23028986
5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
CID 23030131
3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
CID 23028998
5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
CID 23029150
4-[(2,5-dichlorophenyl)methyl]piperidin-1-amine
CID 141012571
3-(4-chlorophenyl)-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23029870
2-[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]acetic acid;hydrochloride
CID 154749832
4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one
CID 83261963
5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one
CID 23030143
5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one
CID 23028922
1-[(2,5-dichlorophenyl)methyl]piperidine-4-carbaldehyde
CID 65318635

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one?
The IUPAC name of 3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one (CID 23029995) is 3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one is O=C1SC(CN2CCC(Cc3cc(Cl)ccc3Cl)CC2)CN1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one?
The InChIKey is MMFZTVYETRJMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N2OS/c23-18-6-7-21(24)17(13-18)12-16-8-10-25(11-9-16)14-20-15-26(22(27)28-20)19-4-2-1-3-5-19/h6-7,13,16,19-20H,1-5,8-12,14-15H2.
What are the key properties of 3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one?
3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one has a molecular weight of 441.47 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 23029995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).