N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide

C25H26ClN3O5S — CID 4317842

IUPACN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C25H26ClN3O5S/c1-32-20-13-16(14-21(33-2)23(20)34-3)24(30)27-17-6-7-19(18(26)15-17)28-8-10-29(11-9-28)25(31)22-5-4-12-35-22/h4-7,12-15H,8-11H2,1-3H3,(H,27,30)
InChIKeyGOAXUBQNLXULCW-UHFFFAOYSA-N
MW516.02 g/mol
LogP4.64
Rot. Bonds7

About N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide

N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 4317842) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
PubChem CID4317842
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC NameN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C25H26ClN3O5S/c1-32-20-13-16(14-21(33-2)23(20)34-3)24(30)27-17-6-7-19(18(26)15-17)28-8-10-29(11-9-28)25(31)22-5-4-12-35-22/h4-7,12-15H,8-11H2,1-3H3,(H,27,30)
InChIKeyGOAXUBQNLXULCW-UHFFFAOYSA-N
XLogP4.64
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-4-ethylbenzamide
CID 3262820
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 17050417
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228
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]-2-(3,4-dimethylphenoxy)acetamide
CID 17118121
2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 17336216
3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317932
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide
CID 17317892
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide
CID 5213764
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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide (CID 4317842) is N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc(OC)c1OC.
What is the InChIKey of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is GOAXUBQNLXULCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-32-20-13-16(14-21(33-2)23(20)34-3)24(30)27-17-6-7-19(18(26)15-17)28-8-10-29(11-9-28)25(31)22-5-4-12-35-22/h4-7,12-15H,8-11H2,1-3H3,(H,27,30).
What are the key properties of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide?
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 516.02 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4317842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).