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

C22H21Cl2N3O5 — CID 25265312

IUPAC(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
SMILESO=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
InChIKeyJMSUDQYHPSNBSN-UHFFFAOYSA-N
MW478.33 g/mol
LogP3.96
Rot. Bonds6

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

(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate (PubChem CID 25265312) has the molecular formula C22H21Cl2N3O5 and a molecular weight of 478.33 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
PubChem CID25265312
Molecular FormulaC22H21Cl2N3O5
Molecular Weight478.33 g/mol
Exact Mass477.09
IUPAC Name(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
SMILESO=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
InChIKeyJMSUDQYHPSNBSN-UHFFFAOYSA-N
XLogP3.96
TPSA95.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Emd 95885
CID 177328
6-acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo(d)oxazol-2(3H)-one
CID 24763643
6-[3-(4-Benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 14556336
benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25264721
(3,5-dichlorophenyl)methyl 4-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 49763912
US10226452, Example 38
CID 118513817
6-Benzoyl-3-(2-dimethylamino-ethyl)-3H-benzooxazol-2-one
CID 10662728
3-(2-Piperidin-1-yl-ethyl)-6-propionyl-3H-benzooxazol-2-one
CID 10733148
(4-amino-3,5-dichlorophenyl)((2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazin-1-yl)methanone
CID 44420237
3-((2R,4R)-1-(4-amino-3,5-dichlorobenzoyl)-2-methylpiperidin-4-yl)benzo[d]oxazol-2(3H)-one
CID 44420243
3-((2R,6R)-1-(4-amino-3,5-dichlorobenzoyl)-2,6-dimethylpiperidin-4-yl)benzo[d]oxazol-2(3H)-one
CID 44420246
3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
CID 44532250

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate (CID 25265312) is (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate is O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The InChIKey is JMSUDQYHPSNBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29).
What are the key properties of (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate has a molecular weight of 478.33 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 25265312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).