N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide

C24H30N4O2S — CID 22780944

IUPACN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N4O2S/c1-2-3-5-10-22(29)26-24(31)25-20-11-13-21(14-12-20)27-15-17-28(18-16-27)23(30)19-8-6-4-7-9-19/h4,6-9,11-14H,2-3,5,10,15-18H2,1H3,(H2,25,26,29,31)
InChIKeyQIHHSZMBBBKSRQ-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.04
Rot. Bonds7

About N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide

N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide (PubChem CID 22780944) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide
PubChem CID22780944
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N4O2S/c1-2-3-5-10-22(29)26-24(31)25-20-11-13-21(14-12-20)27-15-17-28(18-16-27)23(30)19-8-6-4-7-9-19/h4,6-9,11-14H,2-3,5,10,15-18H2,1H3,(H2,25,26,29,31)
InChIKeyQIHHSZMBBBKSRQ-UHFFFAOYSA-N
XLogP4.04
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]pentanamide
CID 4630313
N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide
CID 17196671
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17115946
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]octanamide
CID 3880264
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]decanamide
CID 5188422
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
N-[(4-anilinophenyl)carbamothioyl]hexanamide
CID 4954014
3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334277
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 978363
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]propanamide
CID 2988409

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide?
The IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide (CID 22780944) is N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide?
The canonical SMILES for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide?
The InChIKey is QIHHSZMBBBKSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-2-3-5-10-22(29)26-24(31)25-20-11-13-21(14-12-20)27-15-17-28(18-16-27)23(30)19-8-6-4-7-9-19/h4,6-9,11-14H,2-3,5,10,15-18H2,1H3,(H2,25,26,29,31).
What are the key properties of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide?
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide has a molecular weight of 438.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide is sourced from PubChem (CID 22780944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).