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

C26H25ClN4O3S — CID 3758937

IUPACN-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H25ClN4O3S/c1-34-21-12-8-18(9-13-21)24(32)29-26(35)28-22-4-2-3-5-23(22)30-14-16-31(17-15-30)25(33)19-6-10-20(27)11-7-19/h2-13H,14-17H2,1H3,(H2,28,29,32,35)
InChIKeyXPYAHIWOQREMPP-UHFFFAOYSA-N
MW509.03 g/mol
LogP4.44
Rot. Bonds5

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

N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 3758937) has the molecular formula C26H25ClN4O3S and a molecular weight of 509.03 g/mol. Its IUPAC name is N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID3758937
Molecular FormulaC26H25ClN4O3S
Molecular Weight509.03 g/mol
Exact Mass508.13
IUPAC NameN-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H25ClN4O3S/c1-34-21-12-8-18(9-13-21)24(32)29-26(35)28-22-4-2-3-5-23(22)30-14-16-31(17-15-30)25(33)19-6-10-20(27)11-7-19/h2-13H,14-17H2,1H3,(H2,28,29,32,35)
InChIKeyXPYAHIWOQREMPP-UHFFFAOYSA-N
XLogP4.44
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 54.44
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
3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17317446
(E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17317473
4-methoxy-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3949291
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,4-dimethoxybenzamide
CID 17335991
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17317461
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17117888
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 1258048
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 2949164
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 22779701
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317476
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 2199021

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide (CID 3758937) is N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 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)cc1.
What is the InChIKey of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is XPYAHIWOQREMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S/c1-34-21-12-8-18(9-13-21)24(32)29-26(35)28-22-4-2-3-5-23(22)30-14-16-31(17-15-30)25(33)19-6-10-20(27)11-7-19/h2-13H,14-17H2,1H3,(H2,28,29,32,35).
What are the key properties of N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 509.03 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 3758937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).