3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide

C28H24ClN5O3 — CID 21088459

IUPAC3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide
SMILESO=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCC(=O)NCc1ccccc1
InChIInChI=1S/C28H24ClN5O3/c29-21-12-10-20(11-13-21)27-24(37-28(33-27)34-18-32-22-8-4-5-9-23(22)34)14-15-25(35)31-17-26(36)30-16-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,30,36)(H,31,35)
InChIKeyHOAMXWJFEQFOML-UHFFFAOYSA-N
MW513.99 g/mol
LogP4.70
Rot. Bonds9

About 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide

3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide (PubChem CID 21088459) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide
PubChem CID21088459
Molecular FormulaC28H24ClN5O3
Molecular Weight513.99 g/mol
Exact Mass513.16
IUPAC Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide
SMILESO=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCC(=O)NCc1ccccc1
InChIInChI=1S/C28H24ClN5O3/c29-21-12-10-20(11-13-21)27-24(37-28(33-27)34-18-32-22-8-4-5-9-23(22)34)14-15-25(35)31-17-26(36)30-16-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,30,36)(H,31,35)
InChIKeyHOAMXWJFEQFOML-UHFFFAOYSA-N
XLogP4.70
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.99
LogP ≤ 54.70
H-Bond Donors ≤ 52
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]-N-[2-(benzylamino)-2-oxoethyl]propanamide?
The IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide (CID 21088459) is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide.
What is the SMILES notation for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide?
The canonical SMILES for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide is O=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCC(=O)NCc1ccccc1.
What is the InChIKey of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide?
The InChIKey is HOAMXWJFEQFOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c29-21-12-10-20(11-13-21)27-24(37-28(33-27)34-18-32-22-8-4-5-9-23(22)34)14-15-25(35)31-17-26(36)30-16-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,30,36)(H,31,35).
What are the key properties of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide?
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide has a molecular weight of 513.99 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 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]-N-[2-(benzylamino)-2-oxoethyl]propanamide is sourced from PubChem (CID 21088459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).