5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide

C24H28BrClN4O3S — CID 17317638

IUPAC5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)cc2Cl)CC1
InChIInChI=1S/C24H28BrClN4O3S/c1-4-5-21(31)30-10-8-29(9-11-30)20-7-6-17(14-19(20)26)27-24(34)28-23(32)18-13-16(25)12-15(2)22(18)33-3/h6-7,12-14H,4-5,8-11H2,1-3H3,(H2,27,28,32,34)
InChIKeyIORZLJXCNVUBTC-UHFFFAOYSA-N
MW567.94 g/mol
LogP5.00
Rot. Bonds6

About 5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide

5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 17317638) has the molecular formula C24H28BrClN4O3S and a molecular weight of 567.94 g/mol. Its IUPAC name is 5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID17317638
Molecular FormulaC24H28BrClN4O3S
Molecular Weight567.94 g/mol
Exact Mass566.08
IUPAC Name5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)cc2Cl)CC1
InChIInChI=1S/C24H28BrClN4O3S/c1-4-5-21(31)30-10-8-29(9-11-30)20-7-6-17(14-19(20)26)27-24(34)28-23(32)18-13-16(25)12-15(2)22(18)33-3/h6-7,12-14H,4-5,8-11H2,1-3H3,(H2,27,28,32,34)
InChIKeyIORZLJXCNVUBTC-UHFFFAOYSA-N
XLogP5.00
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.94
LogP ≤ 55.00
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

N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17317589
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 5139000
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
CID 22778247
5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4272270
3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17358411
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22776187

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of 5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 17317638) is 5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for 5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)cc2Cl)CC1.
What is the InChIKey of 5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is IORZLJXCNVUBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN4O3S/c1-4-5-21(31)30-10-8-29(9-11-30)20-7-6-17(14-19(20)26)27-24(34)28-23(32)18-13-16(25)12-15(2)22(18)33-3/h6-7,12-14H,4-5,8-11H2,1-3H3,(H2,27,28,32,34).
What are the key properties of 5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 567.94 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17317638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).