[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone

C29H33ClN4O2S — CID 67804027

IUPAC[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone
SMILESCC(OCCN1CCN(C(=O)[C@@H]2CSC(c3cccnc3)N2)CC1)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN4O2S/c1-29(23-7-3-2-4-8-23,24-9-11-25(30)12-10-24)36-19-18-33-14-16-34(17-15-33)28(35)26-21-37-27(32-26)22-6-5-13-31-20-22/h2-13,20,26-27,32H,14-19,21H2,1H3/t26-,27?,29?/m0/s1
InChIKeyOVIROGFSCPOMRA-JLBRLKOWSA-N
MW537.13 g/mol
LogP4.56
Rot. Bonds8

About [4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone

[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone (PubChem CID 67804027) has the molecular formula C29H33ClN4O2S and a molecular weight of 537.13 g/mol. Its IUPAC name is [4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone
PubChem CID67804027
Molecular FormulaC29H33ClN4O2S
Molecular Weight537.13 g/mol
Exact Mass536.20
IUPAC Name[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone
SMILESCC(OCCN1CCN(C(=O)[C@@H]2CSC(c3cccnc3)N2)CC1)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN4O2S/c1-29(23-7-3-2-4-8-23,24-9-11-25(30)12-10-24)36-19-18-33-14-16-34(17-15-33)28(35)26-21-37-27(32-26)22-6-5-13-31-20-22/h2-13,20,26-27,32H,14-19,21H2,1H3/t26-,27?,29?/m0/s1
InChIKeyOVIROGFSCPOMRA-JLBRLKOWSA-N
XLogP4.56
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.13
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone?
The IUPAC name of [4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone (CID 67804027) is [4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone.
What is the SMILES notation for [4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone?
The canonical SMILES for [4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone is CC(OCCN1CCN(C(=O)[C@@H]2CSC(c3cccnc3)N2)CC1)(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone?
The InChIKey is OVIROGFSCPOMRA-JLBRLKOWSA-N. The full InChI is InChI=1S/C29H33ClN4O2S/c1-29(23-7-3-2-4-8-23,24-9-11-25(30)12-10-24)36-19-18-33-14-16-34(17-15-33)28(35)26-21-37-27(32-26)22-6-5-13-31-20-22/h2-13,20,26-27,32H,14-19,21H2,1H3/t26-,27?,29?/m0/s1.
What are the key properties of [4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone?
[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone has a molecular weight of 537.13 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone is sourced from PubChem (CID 67804027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).