[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate

C20H18ClN3O4 — CID 23859997

IUPAC[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc2ocnc12
InChIInChI=1S/C20H18ClN3O4/c21-14-3-1-4-15(11-14)23-7-9-24(10-8-23)18(25)12-27-20(26)16-5-2-6-17-19(16)22-13-28-17/h1-6,11,13H,7-10,12H2
InChIKeyYJTJIMQNPQGALW-UHFFFAOYSA-N
MW399.83 g/mol
LogP2.99
Rot. Bonds4

About [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate (PubChem CID 23859997) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
PubChem CID23859997
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc2ocnc12
InChIInChI=1S/C20H18ClN3O4/c21-14-3-1-4-15(11-14)23-7-9-24(10-8-23)18(25)12-27-20(26)16-5-2-6-17-19(16)22-13-28-17/h1-6,11,13H,7-10,12H2
InChIKeyYJTJIMQNPQGALW-UHFFFAOYSA-N
XLogP2.99
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 1,3-benzoxazole-4-carboxylate
CID 23831647
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
CID 23887831
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203423
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55403110
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9483682
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341308
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018392
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886506
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-chloro-2-hydroxybenzoate
CID 7990421
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 17193886
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-iodophenoxy)ethanone
CID 60610058
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 71848285

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate?
The IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate (CID 23859997) is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate?
The canonical SMILES for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate is O=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc2ocnc12.
What is the InChIKey of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate?
The InChIKey is YJTJIMQNPQGALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-14-3-1-4-15(11-14)23-7-9-24(10-8-23)18(25)12-27-20(26)16-5-2-6-17-19(16)22-13-28-17/h1-6,11,13H,7-10,12H2.
What are the key properties of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate?
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 23859997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).