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

C24H24ClN3O2S — CID 3262820

IUPACN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C24H24ClN3O2S/c1-2-17-5-7-18(8-6-17)23(29)26-19-9-10-21(20(25)16-19)27-11-13-28(14-12-27)24(30)22-4-3-15-31-22/h3-10,15-16H,2,11-14H2,1H3,(H,26,29)
InChIKeyDEVZLAXHVCNHKF-UHFFFAOYSA-N
MW454.00 g/mol
LogP5.18
Rot. Bonds5

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

N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide (PubChem CID 3262820) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
PubChem CID3262820
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC NameN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C24H24ClN3O2S/c1-2-17-5-7-18(8-6-17)23(29)26-19-9-10-21(20(25)16-19)27-11-13-28(14-12-27)24(30)22-4-3-15-31-22/h3-10,15-16H,2,11-14H2,1H3,(H,26,29)
InChIKeyDEVZLAXHVCNHKF-UHFFFAOYSA-N
XLogP5.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.00
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[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-(4-ethylphenoxy)acetamide
CID 2214575
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3887494
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]-3,4,5-trimethoxybenzamide
CID 4317842
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-4-ethylbenzamide
CID 4569965
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358648
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]hexanamide
CID 5213764
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide
CID 17317892

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide?
The IUPAC name of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide (CID 3262820) is N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide?
The canonical SMILES for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide is CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide?
The InChIKey is DEVZLAXHVCNHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-2-17-5-7-18(8-6-17)23(29)26-19-9-10-21(20(25)16-19)27-11-13-28(14-12-27)24(30)22-4-3-15-31-22/h3-10,15-16H,2,11-14H2,1H3,(H,26,29).
What are the key properties of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide?
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide has a molecular weight of 454.00 g/mol, XLogP of 5.18, 5 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]-4-ethylbenzamide is sourced from PubChem (CID 3262820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).