N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide

C23H25Cl3N4O3S — CID 17091941

IUPACN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)CC1
InChIInChI=1S/C23H25Cl3N4O3S/c1-3-4-20(31)30-9-7-29(8-10-30)19-6-5-15(24)13-18(19)27-23(34)28-22(32)14-11-16(25)21(33-2)17(26)12-14/h5-6,11-13H,3-4,7-10H2,1-2H3,(H2,27,28,32,34)
InChIKeyMXTGJLBVRBPWOH-UHFFFAOYSA-N
MW543.90 g/mol
LogP5.23
Rot. Bonds6

About N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide

N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide (PubChem CID 17091941) has the molecular formula C23H25Cl3N4O3S and a molecular weight of 543.90 g/mol. Its IUPAC name is N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide
PubChem CID17091941
Molecular FormulaC23H25Cl3N4O3S
Molecular Weight543.90 g/mol
Exact Mass542.07
IUPAC NameN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)CC1
InChIInChI=1S/C23H25Cl3N4O3S/c1-3-4-20(31)30-9-7-29(8-10-30)19-6-5-15(24)13-18(19)27-23(34)28-22(32)14-11-16(25)21(33-2)17(26)12-14/h5-6,11-13H,3-4,7-10H2,1-2H3,(H2,27,28,32,34)
InChIKeyMXTGJLBVRBPWOH-UHFFFAOYSA-N
XLogP5.23
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.90
LogP ≤ 55.23
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-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide
CID 17091928
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
CID 17091961
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 17091965
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 17091966
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 3619816
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17335685
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]-3,4-dimethoxybenzamide
CID 17116068
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-methoxyphenoxy)acetamide
CID 17092281

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide?
The IUPAC name of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide (CID 17091941) is N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide.
What is the SMILES notation for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide?
The canonical SMILES for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide is CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)CC1.
What is the InChIKey of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide?
The InChIKey is MXTGJLBVRBPWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N4O3S/c1-3-4-20(31)30-9-7-29(8-10-30)19-6-5-15(24)13-18(19)27-23(34)28-22(32)14-11-16(25)21(33-2)17(26)12-14/h5-6,11-13H,3-4,7-10H2,1-2H3,(H2,27,28,32,34).
What are the key properties of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide?
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide has a molecular weight of 543.90 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide is sourced from PubChem (CID 17091941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).