5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole

C31H33ClN4O2S — CID 70294004

IUPAC5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole
SMILESClc1ccc(-c2ccccc2CN2CCN(c3nc(C(OC4CCCCO4)c4ccccc4)ns3)CC2)cc1
InChIInChI=1S/C31H33ClN4O2S/c32-26-15-13-23(14-16-26)27-11-5-4-10-25(27)22-35-17-19-36(20-18-35)31-33-30(34-39-31)29(24-8-2-1-3-9-24)38-28-12-6-7-21-37-28/h1-5,8-11,13-16,28-29H,6-7,12,17-22H2
InChIKeyDJAFUMHVXPOURT-UHFFFAOYSA-N
MW561.15 g/mol
LogP6.81
Rot. Bonds8

About 5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole

5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole (PubChem CID 70294004) has the molecular formula C31H33ClN4O2S and a molecular weight of 561.15 g/mol. Its IUPAC name is 5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole
PubChem CID70294004
Molecular FormulaC31H33ClN4O2S
Molecular Weight561.15 g/mol
Exact Mass560.20
IUPAC Name5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole
SMILESClc1ccc(-c2ccccc2CN2CCN(c3nc(C(OC4CCCCO4)c4ccccc4)ns3)CC2)cc1
InChIInChI=1S/C31H33ClN4O2S/c32-26-15-13-23(14-16-26)27-11-5-4-10-25(27)22-35-17-19-36(20-18-35)31-33-30(34-39-31)29(24-8-2-1-3-9-24)38-28-12-6-7-21-37-28/h1-5,8-11,13-16,28-29H,6-7,12,17-22H2
InChIKeyDJAFUMHVXPOURT-UHFFFAOYSA-N
XLogP6.81
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.15
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole (CID 70294004) is 5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole is Clc1ccc(-c2ccccc2CN2CCN(c3nc(C(OC4CCCCO4)c4ccccc4)ns3)CC2)cc1.
What is the InChIKey of 5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is DJAFUMHVXPOURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O2S/c32-26-15-13-23(14-16-26)27-11-5-4-10-25(27)22-35-17-19-36(20-18-35)31-33-30(34-39-31)29(24-8-2-1-3-9-24)38-28-12-6-7-21-37-28/h1-5,8-11,13-16,28-29H,6-7,12,17-22H2.
What are the key properties of 5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole?
5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 561.15 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 70294004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).