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

C27H35ClN6O4S — CID 21088430

IUPAC3-[4-(4-chlorophenyl)-2-(2-methylsulfonylimidazol-1-yl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCN1CCC(CN2CCN(C(=O)CCc3oc(-n4ccnc4S(C)(=O)=O)nc3-c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C27H35ClN6O4S/c1-31-12-9-20(10-13-31)19-32-15-17-33(18-16-32)24(35)8-7-23-25(21-3-5-22(28)6-4-21)30-26(38-23)34-14-11-29-27(34)39(2,36)37/h3-6,11,14,20H,7-10,12-13,15-19H2,1-2H3
InChIKeyGTUJURKBJRNEES-UHFFFAOYSA-N
MW575.14 g/mol
LogP3.00
Rot. Bonds8

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

3-[4-(4-chlorophenyl)-2-(2-methylsulfonylimidazol-1-yl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 21088430) has the molecular formula C27H35ClN6O4S and a molecular weight of 575.14 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2-(2-methylsulfonylimidazol-1-yl)-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-(2-methylsulfonylimidazol-1-yl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID21088430
Molecular FormulaC27H35ClN6O4S
Molecular Weight575.14 g/mol
Exact Mass574.21
IUPAC Name3-[4-(4-chlorophenyl)-2-(2-methylsulfonylimidazol-1-yl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCN1CCC(CN2CCN(C(=O)CCc3oc(-n4ccnc4S(C)(=O)=O)nc3-c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C27H35ClN6O4S/c1-31-12-9-20(10-13-31)19-32-15-17-33(18-16-32)24(35)8-7-23-25(21-3-5-22(28)6-4-21)30-26(38-23)34-14-11-29-27(34)39(2,36)37/h3-6,11,14,20H,7-10,12-13,15-19H2,1-2H3
InChIKeyGTUJURKBJRNEES-UHFFFAOYSA-N
XLogP3.00
TPSA104.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.14
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2-(2-methylsulfonylimidazol-1-yl)-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-(2-methylsulfonylimidazol-1-yl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 21088430) is 3-[4-(4-chlorophenyl)-2-(2-methylsulfonylimidazol-1-yl)-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-(2-methylsulfonylimidazol-1-yl)-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-(2-methylsulfonylimidazol-1-yl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one is CN1CCC(CN2CCN(C(=O)CCc3oc(-n4ccnc4S(C)(=O)=O)nc3-c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2-(2-methylsulfonylimidazol-1-yl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is GTUJURKBJRNEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O4S/c1-31-12-9-20(10-13-31)19-32-15-17-33(18-16-32)24(35)8-7-23-25(21-3-5-22(28)6-4-21)30-26(38-23)34-14-11-29-27(34)39(2,36)37/h3-6,11,14,20H,7-10,12-13,15-19H2,1-2H3.
What are the key properties of 3-[4-(4-chlorophenyl)-2-(2-methylsulfonylimidazol-1-yl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one?
3-[4-(4-chlorophenyl)-2-(2-methylsulfonylimidazol-1-yl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 575.14 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-2-(2-methylsulfonylimidazol-1-yl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 21088430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).