N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide

C24H29ClN4O4S — CID 17116068

IUPACN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2Cl)CC1
InChIInChI=1S/C24H29ClN4O4S/c1-4-5-22(30)29-12-10-28(11-13-29)19-8-7-17(15-18(19)25)26-24(34)27-23(31)16-6-9-20(32-2)21(14-16)33-3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H2,26,27,31,34)
InChIKeyVWOTXBMLRWNXTL-UHFFFAOYSA-N
MW505.04 g/mol
LogP3.93
Rot. Bonds7

About N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide

N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide (PubChem CID 17116068) has the molecular formula C24H29ClN4O4S and a molecular weight of 505.04 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
PubChem CID17116068
Molecular FormulaC24H29ClN4O4S
Molecular Weight505.04 g/mol
Exact Mass504.16
IUPAC NameN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2Cl)CC1
InChIInChI=1S/C24H29ClN4O4S/c1-4-5-22(30)29-12-10-28(11-13-29)19-8-7-17(15-18(19)25)26-24(34)27-23(31)16-6-9-20(32-2)21(14-16)33-3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H2,26,27,31,34)
InChIKeyVWOTXBMLRWNXTL-UHFFFAOYSA-N
XLogP3.93
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-3-chloro-4-methylbenzamide
CID 17116062
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 3161523
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17317558
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116013
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17317638
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
CID 22778247

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide (CID 17116068) is N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2Cl)CC1.
What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide?
The InChIKey is VWOTXBMLRWNXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4S/c1-4-5-22(30)29-12-10-28(11-13-29)19-8-7-17(15-18(19)25)26-24(34)27-23(31)16-6-9-20(32-2)21(14-16)33-3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H2,26,27,31,34).
What are the key properties of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide?
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide has a molecular weight of 505.04 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 17116068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).