N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide

C24H21Cl3N4O3S — CID 17317714

IUPACN-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1
InChIInChI=1S/C24H21Cl3N4O3S/c1-14(32)30-9-11-31(12-10-30)19-6-5-15(13-18(19)26)28-24(35)29-23(33)21-8-7-20(34-21)16-3-2-4-17(25)22(16)27/h2-8,13H,9-12H2,1H3,(H2,28,29,33,35)
InChIKeyKWFXTPBTBBGFLQ-UHFFFAOYSA-N
MW551.88 g/mol
LogP5.70
Rot. Bonds4

About N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide

N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide (PubChem CID 17317714) has the molecular formula C24H21Cl3N4O3S and a molecular weight of 551.88 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
PubChem CID17317714
Molecular FormulaC24H21Cl3N4O3S
Molecular Weight551.88 g/mol
Exact Mass550.04
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1
InChIInChI=1S/C24H21Cl3N4O3S/c1-14(32)30-9-11-31(12-10-30)19-6-5-15(13-18(19)26)28-24(35)29-23(33)21-8-7-20(34-21)16-3-2-4-17(25)22(16)27/h2-8,13H,9-12H2,1H3,(H2,28,29,33,35)
InChIKeyKWFXTPBTBBGFLQ-UHFFFAOYSA-N
XLogP5.70
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.88
LogP ≤ 55.70
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

N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17319211
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17318351
N-[(4-acetylphenyl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 1395394
5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 1396155
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 3317586
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17111808
5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 1396312
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 3906936
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17116177
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22780176
5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 4010622

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide (CID 17317714) is N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide is CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?
The InChIKey is KWFXTPBTBBGFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N4O3S/c1-14(32)30-9-11-31(12-10-30)19-6-5-15(13-18(19)26)28-24(35)29-23(33)21-8-7-20(34-21)16-3-2-4-17(25)22(16)27/h2-8,13H,9-12H2,1H3,(H2,28,29,33,35).
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide has a molecular weight of 551.88 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17317714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).