N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide

C27H27ClN4O4S — CID 17317457

IUPACN-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H27ClN4O4S/c1-35-21-15-19(16-22(17-21)36-2)25(33)30-27(37)29-23-5-3-4-6-24(23)31-11-13-32(14-12-31)26(34)18-7-9-20(28)10-8-18/h3-10,15-17H,11-14H2,1-2H3,(H2,29,30,33,37)
InChIKeyVCGXHKZXBZVNPF-UHFFFAOYSA-N
MW539.06 g/mol
LogP4.45
Rot. Bonds6

About N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide

N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 17317457) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
PubChem CID17317457
Molecular FormulaC27H27ClN4O4S
Molecular Weight539.06 g/mol
Exact Mass538.14
IUPAC NameN-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H27ClN4O4S/c1-35-21-15-19(16-22(17-21)36-2)25(33)30-27(37)29-23-5-3-4-6-24(23)31-11-13-32(14-12-31)26(34)18-7-9-20(28)10-8-18/h3-10,15-17H,11-14H2,1-2H3,(H2,29,30,33,37)
InChIKeyVCGXHKZXBZVNPF-UHFFFAOYSA-N
XLogP4.45
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-4-methoxybenzamide
CID 3758937
3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17317446
3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3547605
(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]-3-nitrobenzamide
CID 17317461
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,4-dimethoxybenzamide
CID 17335991
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17117888
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317476
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 22779701
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 1258048
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 1307505

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide (CID 17317457) is N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The InChIKey is VCGXHKZXBZVNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4S/c1-35-21-15-19(16-22(17-21)36-2)25(33)30-27(37)29-23-5-3-4-6-24(23)31-11-13-32(14-12-31)26(34)18-7-9-20(28)10-8-18/h3-10,15-17H,11-14H2,1-2H3,(H2,29,30,33,37).
What are the key properties of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 539.06 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 17317457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).