N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide

C25H26N4O3S — CID 163335729

IUPACN-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide
SMILESCCCCNC(=O)CCC1C(=O)N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N21
InChIInChI=1S/C25H26N4O3S/c1-2-3-15-26-22(31)14-13-20-24(32)28-23-18-11-7-8-12-19(18)27-25(29(20)23)33-16-21(30)17-9-5-4-6-10-17/h4-12,20H,2-3,13-16H2,1H3,(H,26,31)
InChIKeyCXLPAOSJZGUOKB-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.96
Rot. Bonds9

About N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide

N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide (PubChem CID 163335729) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide
PubChem CID163335729
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide
SMILESCCCCNC(=O)CCC1C(=O)N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N21
InChIInChI=1S/C25H26N4O3S/c1-2-3-15-26-22(31)14-13-20-24(32)28-23-18-11-7-8-12-19(18)27-25(29(20)23)33-16-21(30)17-9-5-4-6-10-17/h4-12,20H,2-3,13-16H2,1H3,(H,26,31)
InChIKeyCXLPAOSJZGUOKB-UHFFFAOYSA-N
XLogP3.96
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide?
The IUPAC name of N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide (CID 163335729) is N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide.
What is the SMILES notation for N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide?
The canonical SMILES for N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide is CCCCNC(=O)CCC1C(=O)N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N21.
What is the InChIKey of N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide?
The InChIKey is CXLPAOSJZGUOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-2-3-15-26-22(31)14-13-20-24(32)28-23-18-11-7-8-12-19(18)27-25(29(20)23)33-16-21(30)17-9-5-4-6-10-17/h4-12,20H,2-3,13-16H2,1H3,(H,26,31).
What are the key properties of N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide?
N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide has a molecular weight of 462.58 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide is sourced from PubChem (CID 163335729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).