N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide

C20H25BrCl2N4O2 — CID 166094853

IUPACN-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide
SMILESBr.O=C(NC1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)c1ncco1
InChIInChI=1S/C20H24Cl2N4O2.BrH/c21-16-2-1-3-17(18(16)22)26-9-7-25(8-10-26)6-4-14-12-15(13-14)24-19(27)20-23-5-11-28-20;/h1-3,5,11,14-15H,4,6-10,12-13H2,(H,24,27);1H
InChIKeyBKKDPVKMKMXKBD-UHFFFAOYSA-N
MW504.26 g/mol
LogP4.28
Rot. Bonds6

About N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide

N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide (PubChem CID 166094853) has the molecular formula C20H25BrCl2N4O2 and a molecular weight of 504.26 g/mol. Its IUPAC name is N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide.

Molecular Properties

Compound NameN-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide
PubChem CID166094853
Molecular FormulaC20H25BrCl2N4O2
Molecular Weight504.26 g/mol
Exact Mass502.05
IUPAC NameN-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide
SMILESBr.O=C(NC1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)c1ncco1
InChIInChI=1S/C20H24Cl2N4O2.BrH/c21-16-2-1-3-17(18(16)22)26-9-7-25(8-10-26)6-4-14-12-15(13-14)24-19(27)20-23-5-11-28-20;/h1-3,5,11,14-15H,4,6-10,12-13H2,(H,24,27);1H
InChIKeyBKKDPVKMKMXKBD-UHFFFAOYSA-N
XLogP4.28
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.26
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide?
The IUPAC name of N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide (CID 166094853) is N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide.
What is the SMILES notation for N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide?
The canonical SMILES for N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide is Br.O=C(NC1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)c1ncco1.
What is the InChIKey of N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide?
The InChIKey is BKKDPVKMKMXKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2.BrH/c21-16-2-1-3-17(18(16)22)26-9-7-25(8-10-26)6-4-14-12-15(13-14)24-19(27)20-23-5-11-28-20;/h1-3,5,11,14-15H,4,6-10,12-13H2,(H,24,27);1H.
What are the key properties of N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide?
N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide has a molecular weight of 504.26 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;hydrobromide is sourced from PubChem (CID 166094853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).