3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one

C29H33Cl3N4O2 — CID 21088437

IUPAC3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCN1CCC(CN2CCN(C(=O)CCc3oc(-c4ccc(Cl)c(Cl)c4)nc3-c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C29H33Cl3N4O2/c1-34-12-10-20(11-13-34)19-35-14-16-36(17-15-35)27(37)9-8-26-28(21-2-5-23(30)6-3-21)33-29(38-26)22-4-7-24(31)25(32)18-22/h2-7,18,20H,8-17,19H2,1H3
InChIKeyBPXMPAUGGPIGTL-UHFFFAOYSA-N
MW575.97 g/mol
LogP6.39
Rot. Bonds7

About 3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one

3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 21088437) has the molecular formula C29H33Cl3N4O2 and a molecular weight of 575.97 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID21088437
Molecular FormulaC29H33Cl3N4O2
Molecular Weight575.97 g/mol
Exact Mass574.17
IUPAC Name3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCN1CCC(CN2CCN(C(=O)CCc3oc(-c4ccc(Cl)c(Cl)c4)nc3-c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C29H33Cl3N4O2/c1-34-12-10-20(11-13-34)19-35-14-16-36(17-15-35)27(37)9-8-26-28(21-2-5-23(30)6-3-21)33-29(38-26)22-4-7-24(31)25(32)18-22/h2-7,18,20H,8-17,19H2,1H3
InChIKeyBPXMPAUGGPIGTL-UHFFFAOYSA-N
XLogP6.39
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.97
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 21088437) is 3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one is CN1CCC(CN2CCN(C(=O)CCc3oc(-c4ccc(Cl)c(Cl)c4)nc3-c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is BPXMPAUGGPIGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl3N4O2/c1-34-12-10-20(11-13-34)19-35-14-16-36(17-15-35)27(37)9-8-26-28(21-2-5-23(30)6-3-21)33-29(38-26)22-4-7-24(31)25(32)18-22/h2-7,18,20H,8-17,19H2,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one?
3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 575.97 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 21088437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).