3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide

C24H23ClN4O3S — CID 1395424

IUPAC3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1Cl
InChIInChI=1S/C24H23ClN4O3S/c1-16-4-5-17(15-20(16)25)22(30)27-24(33)26-18-6-8-19(9-7-18)28-10-12-29(13-11-28)23(31)21-3-2-14-32-21/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30,33)
InChIKeyJOPPNFFIGNLYBQ-UHFFFAOYSA-N
MW482.99 g/mol
LogP4.33
Rot. Bonds4

About 3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide

3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 1395424) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is 3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID1395424
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Name3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1Cl
InChIInChI=1S/C24H23ClN4O3S/c1-16-4-5-17(15-20(16)25)22(30)27-24(33)26-18-6-8-19(9-7-18)28-10-12-29(13-11-28)23(31)21-3-2-14-32-21/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30,33)
InChIKeyJOPPNFFIGNLYBQ-UHFFFAOYSA-N
XLogP4.33
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.33
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

4-tert-butyl-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 1397200
3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317994
N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
CID 3775662
5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17358128
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 3351532
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 978363
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 17091711
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide
CID 17116278
3-chloro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 1088826
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17317391
N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17317961
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-3-methoxybenzamide
CID 3161473

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide (CID 1395424) is 3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is JOPPNFFIGNLYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-16-4-5-17(15-20(16)25)22(30)27-24(33)26-18-6-8-19(9-7-18)28-10-12-29(13-11-28)23(31)21-3-2-14-32-21/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30,33).
What are the key properties of 3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 482.99 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 1395424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).