N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C21H18Cl2N4O3 — CID 78883751

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C21H18Cl2N4O3/c1-12-19(20(26-30-12)14-4-2-3-5-15(14)22)21(29)25-13-6-7-17(16(23)10-13)27-9-8-24-18(28)11-27/h2-7,10H,8-9,11H2,1H3,(H,24,28)(H,25,29)
InChIKeyUFGZIWXBYSDYBV-UHFFFAOYSA-N
MW445.31 g/mol
LogP4.15
Rot. Bonds4

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 78883751) has the molecular formula C21H18Cl2N4O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID78883751
Molecular FormulaC21H18Cl2N4O3
Molecular Weight445.31 g/mol
Exact Mass444.08
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C21H18Cl2N4O3/c1-12-19(20(26-30-12)14-4-2-3-5-15(14)22)21(29)25-13-6-7-17(16(23)10-13)27-9-8-24-18(28)11-27/h2-7,10H,8-9,11H2,1H3,(H,24,28)(H,25,29)
InChIKeyUFGZIWXBYSDYBV-UHFFFAOYSA-N
XLogP4.15
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
3-(2-chlorophenyl)-5-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-4-carboxamide
CID 17488472
3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 1042639
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide
CID 18571314
N-(3-carbamoyl-4-methylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 166186406
3-(2-chlorophenyl)-5-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 78864773
3-(2-chlorophenyl)-5-methyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 50777095
3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 122356760
N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 23851460
3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide
CID 122297240

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 78883751) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is UFGZIWXBYSDYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3/c1-12-19(20(26-30-12)14-4-2-3-5-15(14)22)21(29)25-13-6-7-17(16(23)10-13)27-9-8-24-18(28)11-27/h2-7,10H,8-9,11H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 445.31 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 78883751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).