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

C24H23ClN4O4S — CID 17358128

IUPAC5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C24H23ClN4O4S/c1-32-20-9-4-16(25)15-19(20)22(30)27-24(34)26-17-5-7-18(8-6-17)28-10-12-29(13-11-28)23(31)21-3-2-14-33-21/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30,34)
InChIKeyZSUHJWSJMBYERV-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.03
Rot. Bonds5

About 5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide

5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 17358128) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is 5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID17358128
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C24H23ClN4O4S/c1-32-20-9-4-16(25)15-19(20)22(30)27-24(34)26-17-5-7-18(8-6-17)28-10-12-29(13-11-28)23(31)21-3-2-14-33-21/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30,34)
InChIKeyZSUHJWSJMBYERV-UHFFFAOYSA-N
XLogP4.03
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.03
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

5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17093004
5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294
5-bromo-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17318017
5-chloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17118184
3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 1395424
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 17092914
N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
CID 3775662
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 17092937
4-tert-butyl-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 1397200
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110807734
3-chloro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 1088826
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 978363

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide (CID 17358128) is 5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of 5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is ZSUHJWSJMBYERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-32-20-9-4-16(25)15-19(20)22(30)27-24(34)26-17-5-7-18(8-6-17)28-10-12-29(13-11-28)23(31)21-3-2-14-33-21/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30,34).
What are the key properties of 5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?
5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 498.99 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17358128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).