N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid

C20H22ClN3O6S — CID 71780800

IUPACN-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid
SMILESO=C(CN1CCN(C(=O)NCc2ccc(Cl)cc2)CC1)c1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C18H20ClN3O2S.C2H2O4/c19-15-5-3-14(4-6-15)12-20-18(24)22-9-7-21(8-10-22)13-16(23)17-2-1-11-25-17;3-1(4)2(5)6/h1-6,11H,7-10,12-13H2,(H,20,24);(H,3,4)(H,5,6)
InChIKeyMRAWVMWIPLHISN-UHFFFAOYSA-N
MW467.93 g/mol
LogP2.27
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid

N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid (PubChem CID 71780800) has the molecular formula C20H22ClN3O6S and a molecular weight of 467.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid
PubChem CID71780800
Molecular FormulaC20H22ClN3O6S
Molecular Weight467.93 g/mol
Exact Mass467.09
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid
SMILESO=C(CN1CCN(C(=O)NCc2ccc(Cl)cc2)CC1)c1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C18H20ClN3O2S.C2H2O4/c19-15-5-3-14(4-6-15)12-20-18(24)22-9-7-21(8-10-22)13-16(23)17-2-1-11-25-17;3-1(4)2(5)6/h1-6,11H,7-10,12-13H2,(H,20,24);(H,3,4)(H,5,6)
InChIKeyMRAWVMWIPLHISN-UHFFFAOYSA-N
XLogP2.27
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108899252
N-[2-(4-chlorophenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 55364689
N-[(4-chlorophenyl)methyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104912
N-[(4-chlorophenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
CID 119058526
methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 108899356
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896530
N-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 113106373
N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768403
N-[(4-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 46556728
N-benzyl-4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92767870
4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 52934262
N-[(4-chlorophenyl)methyl]-2-(thiophene-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90527227

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid (CID 71780800) is N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid is O=C(CN1CCN(C(=O)NCc2ccc(Cl)cc2)CC1)c1cccs1.O=C(O)C(=O)O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid?
The InChIKey is MRAWVMWIPLHISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S.C2H2O4/c19-15-5-3-14(4-6-15)12-20-18(24)22-9-7-21(8-10-22)13-16(23)17-2-1-11-25-17;3-1(4)2(5)6/h1-6,11H,7-10,12-13H2,(H,20,24);(H,3,4)(H,5,6).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid?
N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid has a molecular weight of 467.93 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(2-oxo-2-thiophen-2-ylethyl)piperazine-1-carboxamide;oxalic acid is sourced from PubChem (CID 71780800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).