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

C22H30ClFN2OS — CID 23029537

IUPAC5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one
SMILESO=C1SC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1C1CCCCC1
InChIInChI=1S/C22H30ClFN2OS/c23-21-7-6-18(24)13-17(21)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
InChIKeyDXQLNIFTXBXJDL-UHFFFAOYSA-N
MW425.01 g/mol
LogP5.60
Rot. Bonds5

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

5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one (PubChem CID 23029537) has the molecular formula C22H30ClFN2OS and a molecular weight of 425.01 g/mol. Its IUPAC name is 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one
PubChem CID23029537
Molecular FormulaC22H30ClFN2OS
Molecular Weight425.01 g/mol
Exact Mass424.18
IUPAC Name5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one
SMILESO=C1SC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1C1CCCCC1
InChIInChI=1S/C22H30ClFN2OS/c23-21-7-6-18(24)13-17(21)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
InChIKeyDXQLNIFTXBXJDL-UHFFFAOYSA-N
XLogP5.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.01
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one?
The IUPAC name of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one (CID 23029537) is 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one?
The canonical SMILES for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one is O=C1SC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1C1CCCCC1.
What is the InChIKey of 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one?
The InChIKey is DXQLNIFTXBXJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN2OS/c23-21-7-6-18(24)13-17(21)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 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one?
5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one has a molecular weight of 425.01 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 23029537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).