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

C20H26Cl2N4O6S — CID 175513257

IUPACN-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;sulfuric acid
SMILESO=C(NC1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)c1ncco1.O=S(=O)(O)O
InChIInChI=1S/C20H24Cl2N4O2.H2O4S/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;1-5(2,3)4/h1-3,5,11,14-15H,4,6-10,12-13H2,(H,24,27);(H2,1,2,3,4)
InChIKeyCHOCBXXXRPFPEK-UHFFFAOYSA-N
MW521.42 g/mol
LogP3.05
Rot. Bonds6

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

N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;sulfuric acid (PubChem CID 175513257) has the molecular formula C20H26Cl2N4O6S and a molecular weight of 521.42 g/mol. Its IUPAC name is N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;sulfuric acid.

Molecular Properties

Compound NameN-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;sulfuric acid
PubChem CID175513257
Molecular FormulaC20H26Cl2N4O6S
Molecular Weight521.42 g/mol
Exact Mass520.10
IUPAC NameN-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;sulfuric acid
SMILESO=C(NC1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)c1ncco1.O=S(=O)(O)O
InChIInChI=1S/C20H24Cl2N4O2.H2O4S/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;1-5(2,3)4/h1-3,5,11,14-15H,4,6-10,12-13H2,(H,24,27);(H2,1,2,3,4)
InChIKeyCHOCBXXXRPFPEK-UHFFFAOYSA-N
XLogP3.05
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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;sulfuric acid?
The IUPAC name of N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;sulfuric acid (CID 175513257) is N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;sulfuric acid.
What is the SMILES notation for N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;sulfuric acid?
The canonical SMILES for N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;sulfuric acid is O=C(NC1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)c1ncco1.O=S(=O)(O)O.
What is the InChIKey of N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;sulfuric acid?
The InChIKey is CHOCBXXXRPFPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2.H2O4S/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;1-5(2,3)4/h1-3,5,11,14-15H,4,6-10,12-13H2,(H,24,27);(H2,1,2,3,4).
What are the key properties of N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;sulfuric acid?
N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide;sulfuric acid has a molecular weight of 521.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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;sulfuric acid is sourced from PubChem (CID 175513257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).