N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide

C20H21Cl2N3O3S — CID 46413247

IUPACN-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(NCCCC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccsc1
InChIInChI=1S/C20H21Cl2N3O3S/c21-16-10-15(11-17(22)12-16)20(28)25-7-5-24(6-8-25)18(26)2-1-4-23-19(27)14-3-9-29-13-14/h3,9-13H,1-2,4-8H2,(H,23,27)
InChIKeyOCXCGJYIKRRPKB-UHFFFAOYSA-N
MW454.38 g/mol
LogP3.55
Rot. Bonds6

About N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 46413247) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID46413247
Molecular FormulaC20H21Cl2N3O3S
Molecular Weight454.38 g/mol
Exact Mass453.07
IUPAC NameN-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(NCCCC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccsc1
InChIInChI=1S/C20H21Cl2N3O3S/c21-16-10-15(11-17(22)12-16)20(28)25-7-5-24(6-8-25)18(26)2-1-4-23-19(27)14-3-9-29-13-14/h3,9-13H,1-2,4-8H2,(H,23,27)
InChIKeyOCXCGJYIKRRPKB-UHFFFAOYSA-N
XLogP3.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 30485343
N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 30485429
N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 36512324
4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
CID 60962937
N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 35429839
N-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 110886904
N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 39586077
N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 119402669
(3S)-1-[4-(thiophene-3-carbonylamino)butanoyl]piperidine-3-carboxylic acid
CID 119174270
N-[3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 24680213
4-[4-(thiophene-3-carbonylamino)butanoyl]morpholine-2-carboxylic acid
CID 119240043
3-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one
CID 54873741

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide (CID 46413247) is N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide is O=C(NCCCC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccsc1.
What is the InChIKey of N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is OCXCGJYIKRRPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c21-16-10-15(11-17(22)12-16)20(28)25-7-5-24(6-8-25)18(26)2-1-4-23-19(27)14-3-9-29-13-14/h3,9-13H,1-2,4-8H2,(H,23,27).
What are the key properties of N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 454.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 46413247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).