1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate

C22H26Cl2N4O4 — CID 166094854

IUPAC1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate
SMILESO=C(CC(=O)Oc1ncco1)NC1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1
InChIInChI=1S/C22H26Cl2N4O4/c23-17-2-1-3-18(21(17)24)28-9-7-27(8-10-28)6-4-15-12-16(13-15)26-19(29)14-20(30)32-22-25-5-11-31-22/h1-3,5,11,15-16H,4,6-10,12-14H2,(H,26,29)
InChIKeyYTMLDJXGRKOJDG-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.38
Rot. Bonds8

About 1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate

1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate (PubChem CID 166094854) has the molecular formula C22H26Cl2N4O4 and a molecular weight of 481.38 g/mol. Its IUPAC name is 1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Name1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate
PubChem CID166094854
Molecular FormulaC22H26Cl2N4O4
Molecular Weight481.38 g/mol
Exact Mass480.13
IUPAC Name1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate
SMILESO=C(CC(=O)Oc1ncco1)NC1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1
InChIInChI=1S/C22H26Cl2N4O4/c23-17-2-1-3-18(21(17)24)28-9-7-27(8-10-28)6-4-15-12-16(13-15)26-19(29)14-20(30)32-22-25-5-11-31-22/h1-3,5,11,15-16H,4,6-10,12-14H2,(H,26,29)
InChIKeyYTMLDJXGRKOJDG-UHFFFAOYSA-N
XLogP3.38
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate?
The IUPAC name of 1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate (CID 166094854) is 1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate.
What is the SMILES notation for 1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate?
The canonical SMILES for 1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate is O=C(CC(=O)Oc1ncco1)NC1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1.
What is the InChIKey of 1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate?
The InChIKey is YTMLDJXGRKOJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O4/c23-17-2-1-3-18(21(17)24)28-9-7-27(8-10-28)6-4-15-12-16(13-15)26-19(29)14-20(30)32-22-25-5-11-31-22/h1-3,5,11,15-16H,4,6-10,12-14H2,(H,26,29).
What are the key properties of 1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate?
1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate has a molecular weight of 481.38 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-2-yl 3-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]amino]-3-oxopropanoate is sourced from PubChem (CID 166094854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).