N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide

C28H29ClN4O3S — CID 3590129

IUPACN-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C28H29ClN4O3S/c1-2-26(34)33-15-13-32(14-16-33)25-12-11-22(29)18-24(25)30-28(37)31-27(35)21-9-6-10-23(17-21)36-19-20-7-4-3-5-8-20/h3-12,17-18H,2,13-16,19H2,1H3,(H2,30,31,35,37)
InChIKeyOOLJFEVAUOAVEB-UHFFFAOYSA-N
MW537.09 g/mol
LogP5.10
Rot. Bonds7

About N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide

N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 3590129) has the molecular formula C28H29ClN4O3S and a molecular weight of 537.09 g/mol. Its IUPAC name is N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID3590129
Molecular FormulaC28H29ClN4O3S
Molecular Weight537.09 g/mol
Exact Mass536.16
IUPAC NameN-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C28H29ClN4O3S/c1-2-26(34)33-15-13-32(14-16-33)25-12-11-22(29)18-24(25)30-28(37)31-27(35)21-9-6-10-23(17-21)36-19-20-7-4-3-5-8-20/h3-12,17-18H,2,13-16,19H2,1H3,(H2,30,31,35,37)
InChIKeyOOLJFEVAUOAVEB-UHFFFAOYSA-N
XLogP5.10
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.09
LogP ≤ 55.10
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-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 3619816
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide
CID 17091928
3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110092
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17317799
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3908527
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide
CID 17091941
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 3930296
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 4000680
5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 5233730

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide (CID 3590129) is N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide is CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)CC1.
What is the InChIKey of N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is OOLJFEVAUOAVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3S/c1-2-26(34)33-15-13-32(14-16-33)25-12-11-22(29)18-24(25)30-28(37)31-27(35)21-9-6-10-23(17-21)36-19-20-7-4-3-5-8-20/h3-12,17-18H,2,13-16,19H2,1H3,(H2,30,31,35,37).
What are the key properties of N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 537.09 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 3590129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).