3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one

C25H26ClN5O2 — CID 71214389

IUPAC3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one
SMILESCNC1CCN(C(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26ClN5O2/c1-27-19-12-14-30(15-13-19)23(32)11-10-22-24(17-6-8-18(26)9-7-17)29-25(33-22)31-16-28-20-4-2-3-5-21(20)31/h2-9,16,19,27H,10-15H2,1H3
InChIKeyNBRXLCDNKCZEBI-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.48
Rot. Bonds6

About 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one

3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one (PubChem CID 71214389) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one
PubChem CID71214389
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one
SMILESCNC1CCN(C(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26ClN5O2/c1-27-19-12-14-30(15-13-19)23(32)11-10-22-24(17-6-8-18(26)9-7-17)29-25(33-22)31-16-28-20-4-2-3-5-21(20)31/h2-9,16,19,27H,10-15H2,1H3
InChIKeyNBRXLCDNKCZEBI-UHFFFAOYSA-N
XLogP4.48
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one (CID 71214389) is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one is CNC1CCN(C(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one?
The InChIKey is NBRXLCDNKCZEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-27-19-12-14-30(15-13-19)23(32)11-10-22-24(17-6-8-18(26)9-7-17)29-25(33-22)31-16-28-20-4-2-3-5-21(20)31/h2-9,16,19,27H,10-15H2,1H3.
What are the key properties of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one?
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one has a molecular weight of 463.97 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 71214389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).