N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide

C21H26ClN3O2S — CID 5213764

IUPACN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1
InChIInChI=1S/C21H26ClN3O2S/c1-2-3-4-7-20(26)23-16-8-9-18(17(22)15-16)24-10-12-25(13-11-24)21(27)19-6-5-14-28-19/h5-6,8-9,14-15H,2-4,7,10-13H2,1H3,(H,23,26)
InChIKeyXMVFSEXJHKZOGL-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.88
Rot. Bonds7

About N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide

N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide (PubChem CID 5213764) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide
PubChem CID5213764
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC NameN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1
InChIInChI=1S/C21H26ClN3O2S/c1-2-3-4-7-20(26)23-16-8-9-18(17(22)15-16)24-10-12-25(13-11-24)21(27)19-6-5-14-28-19/h5-6,8-9,14-15H,2-4,7,10-13H2,1H3,(H,23,26)
InChIKeyXMVFSEXJHKZOGL-UHFFFAOYSA-N
XLogP4.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 2994393
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 2214575
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3262820
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,5-dimethylbenzamide
CID 1295105
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 17118121
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 4317842
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 969199
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3450641
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116227
2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 17336216

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide?
The IUPAC name of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide (CID 5213764) is N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide.
What is the SMILES notation for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide?
The canonical SMILES for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide is CCCCCC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide?
The InChIKey is XMVFSEXJHKZOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-2-3-4-7-20(26)23-16-8-9-18(17(22)15-16)24-10-12-25(13-11-24)21(27)19-6-5-14-28-19/h5-6,8-9,14-15H,2-4,7,10-13H2,1H3,(H,23,26).
What are the key properties of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide?
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide has a molecular weight of 419.98 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide is sourced from PubChem (CID 5213764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).