(4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate

C24H27N3O5 — CID 143787146

IUPAC(4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCN(CCC(=O)c3cc4oc(=O)[nH]c4cc3C)CC2)cc1
InChIInChI=1S/C24H27N3O5/c1-16-3-5-18(6-4-16)15-31-24(30)27-11-9-26(10-12-27)8-7-21(28)19-14-22-20(13-17(19)2)25-23(29)32-22/h3-6,13-14H,7-12,15H2,1-2H3,(H,25,29)
InChIKeyKYBGQYPKFXZXFL-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.27
Rot. Bonds6

About (4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate

(4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 143787146) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID143787146
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name(4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCN(CCC(=O)c3cc4oc(=O)[nH]c4cc3C)CC2)cc1
InChIInChI=1S/C24H27N3O5/c1-16-3-5-18(6-4-16)15-31-24(30)27-11-9-26(10-12-27)8-7-21(28)19-14-22-20(13-17(19)2)25-23(29)32-22/h3-6,13-14H,7-12,15H2,1-2H3,(H,25,29)
InChIKeyKYBGQYPKFXZXFL-UHFFFAOYSA-N
XLogP3.27
TPSA95.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25265309
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate;hydrochloride
CID 78357775
(4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate
CID 59474087
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate
CID 71020906
(3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate
CID 46926913
(4-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propyl]piperazine-1-carboxylate
CID 25264585
[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl] N-[(4-tert-butylphenyl)methyl]carbamate
CID 66598742
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821
1-[3-(2,4-dimethylphenyl)-3-oxopropyl]piperidin-4-one
CID 82484142
(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270481

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate (CID 143787146) is (4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate is Cc1ccc(COC(=O)N2CCN(CCC(=O)c3cc4oc(=O)[nH]c4cc3C)CC2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is KYBGQYPKFXZXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-16-3-5-18(6-4-16)15-31-24(30)27-11-9-26(10-12-27)8-7-21(28)19-14-22-20(13-17(19)2)25-23(29)32-22/h3-6,13-14H,7-12,15H2,1-2H3,(H,25,29).
What are the key properties of (4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate?
(4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 143787146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).