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

C26H26Cl2N4O3S — CID 5233730

IUPAC5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(-c3ccc(C)c(Cl)c3)o2)CC1
InChIInChI=1S/C26H26Cl2N4O3S/c1-3-24(33)32-12-10-31(11-13-32)21-7-6-18(27)15-20(21)29-26(36)30-25(34)23-9-8-22(35-23)17-5-4-16(2)19(28)14-17/h4-9,14-15H,3,10-13H2,1-2H3,(H2,29,30,34,36)
InChIKeyIDIDMCRSMJQVOH-UHFFFAOYSA-N
MW545.49 g/mol
LogP5.75
Rot. Bonds5

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

5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 5233730) has the molecular formula C26H26Cl2N4O3S and a molecular weight of 545.49 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID5233730
Molecular FormulaC26H26Cl2N4O3S
Molecular Weight545.49 g/mol
Exact Mass544.11
IUPAC Name5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(-c3ccc(C)c(Cl)c3)o2)CC1
InChIInChI=1S/C26H26Cl2N4O3S/c1-3-24(33)32-12-10-31(11-13-32)21-7-6-18(27)15-20(21)29-26(36)30-25(34)23-9-8-22(35-23)17-5-4-16(2)19(28)14-17/h4-9,14-15H,3,10-13H2,1-2H3,(H2,29,30,34,36)
InChIKeyIDIDMCRSMJQVOH-UHFFFAOYSA-N
XLogP5.75
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 55.75
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]-5-(3-chloro-4-fluorophenyl)furan-2-carboxamide
CID 17091566
(E)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315778
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17091564
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948
5-(3-chlorophenyl)-N-[2-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 22780800
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 3619816
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 3993483
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3590129
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-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
CID 17091961

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 5233730) is 5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide is CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(-c3ccc(C)c(Cl)c3)o2)CC1.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is IDIDMCRSMJQVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O3S/c1-3-24(33)32-12-10-31(11-13-32)21-7-6-18(27)15-20(21)29-26(36)30-25(34)23-9-8-22(35-23)17-5-4-16(2)19(28)14-17/h4-9,14-15H,3,10-13H2,1-2H3,(H2,29,30,34,36).
What are the key properties of 5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide?
5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 545.49 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 5233730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).