3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide

C26H24Cl2N4O3S — CID 17317446

IUPAC3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1Cl
InChIInChI=1S/C26H24Cl2N4O3S/c1-35-23-11-8-18(16-20(23)28)24(33)30-26(36)29-21-4-2-3-5-22(21)31-12-14-32(15-13-31)25(34)17-6-9-19(27)10-7-17/h2-11,16H,12-15H2,1H3,(H2,29,30,33,36)
InChIKeyFVOPGAHHNLGPRI-UHFFFAOYSA-N
MW543.48 g/mol
LogP5.09
Rot. Bonds5

About 3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide

3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 17317446) has the molecular formula C26H24Cl2N4O3S and a molecular weight of 543.48 g/mol. Its IUPAC name is 3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID17317446
Molecular FormulaC26H24Cl2N4O3S
Molecular Weight543.48 g/mol
Exact Mass542.09
IUPAC Name3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1Cl
InChIInChI=1S/C26H24Cl2N4O3S/c1-35-23-11-8-18(16-20(23)28)24(33)30-26(36)29-21-4-2-3-5-22(21)31-12-14-32(15-13-31)25(34)17-6-9-19(27)10-7-17/h2-11,16H,12-15H2,1H3,(H2,29,30,33,36)
InChIKeyFVOPGAHHNLGPRI-UHFFFAOYSA-N
XLogP5.09
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17317457
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 3758937
3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 3942245
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-4-methoxybenzamide
CID 3161434
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17317461
3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4540737
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17117888
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,4-dimethoxybenzamide
CID 17335991
N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 21170668
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
(E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17317473
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317476

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide (CID 17317446) is 3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is FVOPGAHHNLGPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3S/c1-35-23-11-8-18(16-20(23)28)24(33)30-26(36)29-21-4-2-3-5-22(21)31-12-14-32(15-13-31)25(34)17-6-9-19(27)10-7-17/h2-11,16H,12-15H2,1H3,(H2,29,30,33,36).
What are the key properties of 3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 543.48 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 17317446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).