N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide

C23H27ClN4O3S — CID 5177132

IUPACN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Cl)c3)cc2)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-3-4-21(29)28-13-11-27(12-14-28)18-8-6-17(7-9-18)25-23(32)26-22(30)16-5-10-20(31-2)19(24)15-16/h5-10,15H,3-4,11-14H2,1-2H3,(H2,25,26,30,32)
InChIKeyFUWJBJDPIBBDSK-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.92
Rot. Bonds6

About N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide

N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide (PubChem CID 5177132) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
PubChem CID5177132
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC NameN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Cl)c3)cc2)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-3-4-21(29)28-13-11-27(12-14-28)18-8-6-17(7-9-18)25-23(32)26-22(30)16-5-10-20(31-2)19(24)15-16/h5-10,15H,3-4,11-14H2,1-2H3,(H2,25,26,30,32)
InChIKeyFUWJBJDPIBBDSK-UHFFFAOYSA-N
XLogP3.92
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 3612009
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
4-bromo-N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3683149
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17128129
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3750010
3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334288
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17110031
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3712243
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17116102
3-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 7340704

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide?
The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide (CID 5177132) is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide?
The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Cl)c3)cc2)CC1.
What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide?
The InChIKey is FUWJBJDPIBBDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-3-4-21(29)28-13-11-27(12-14-28)18-8-6-17(7-9-18)25-23(32)26-22(30)16-5-10-20(31-2)19(24)15-16/h5-10,15H,3-4,11-14H2,1-2H3,(H2,25,26,30,32).
What are the key properties of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide?
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide has a molecular weight of 475.01 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide is sourced from PubChem (CID 5177132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).