N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide

C25H28N4O3S — CID 17091740

IUPACN-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C25H28N4O3S/c1-17(2)15-23(30)27-25(33)26-19-7-9-20(10-8-19)28-11-13-29(14-12-28)24(31)22-16-18-5-3-4-6-21(18)32-22/h3-10,16-17H,11-15H2,1-2H3,(H2,26,27,30,33)
InChIKeyQDQOKKKLRIREHH-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.25
Rot. Bonds5

About N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide

N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 17091740) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
PubChem CID17091740
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C25H28N4O3S/c1-17(2)15-23(30)27-25(33)26-19-7-9-20(10-8-19)28-11-13-29(14-12-28)24(31)22-16-18-5-3-4-6-21(18)32-22/h3-10,16-17H,11-15H2,1-2H3,(H2,26,27,30,33)
InChIKeyQDQOKKKLRIREHH-UHFFFAOYSA-N
XLogP4.25
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.25
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-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1148416
3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 4501384
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 17091711
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 3814369
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-chloro-5-iodobenzamide
CID 43913871
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1254630
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
CID 17092053
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
CID 6497049
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 17092069
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide
CID 17091686
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43913813
1-benzofuran-2-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2575317

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide (CID 17091740) is N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1.
What is the InChIKey of N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide?
The InChIKey is QDQOKKKLRIREHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-17(2)15-23(30)27-25(33)26-19-7-9-20(10-8-19)28-11-13-29(14-12-28)24(31)22-16-18-5-3-4-6-21(18)32-22/h3-10,16-17H,11-15H2,1-2H3,(H2,26,27,30,33).
What are the key properties of N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide?
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 464.59 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 17091740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).