N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C25H32N4O3S — CID 17110031

IUPACN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2)CC1
InChIInChI=1S/C25H32N4O3S/c1-4-5-23(30)29-16-14-28(15-17-29)21-10-8-20(9-11-21)26-25(33)27-24(31)19-6-12-22(13-7-19)32-18(2)3/h6-13,18H,4-5,14-17H2,1-3H3,(H2,26,27,31,33)
InChIKeyDFRIBEBQEXCTRK-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.05
Rot. Bonds7

About N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17110031) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17110031
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2)CC1
InChIInChI=1S/C25H32N4O3S/c1-4-5-23(30)29-16-14-28(15-17-29)21-10-8-20(9-11-21)26-25(33)27-24(31)19-6-12-22(13-7-19)32-18(2)3/h6-13,18H,4-5,14-17H2,1-3H3,(H2,26,27,31,33)
InChIKeyDFRIBEBQEXCTRK-UHFFFAOYSA-N
XLogP4.05
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.05
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-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3712243
4-bromo-N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3683149
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 3612009
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17116102
4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334369
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 27235802
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17334199
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17116179

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17110031) is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2)CC1.
What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is DFRIBEBQEXCTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-4-5-23(30)29-16-14-28(15-17-29)21-10-8-20(9-11-21)26-25(33)27-24(31)19-6-12-22(13-7-19)32-18(2)3/h6-13,18H,4-5,14-17H2,1-3H3,(H2,26,27,31,33).
What are the key properties of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 468.62 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17110031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).