N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide

C25H28N4O2S — CID 163337470

IUPACN-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
SMILESCCCCNC(=O)CCC1C(=O)N=C2c3ccccc3N=C(SCc3ccc(C)cc3)N21
InChIInChI=1S/C25H28N4O2S/c1-3-4-15-26-22(30)14-13-21-24(31)28-23-19-7-5-6-8-20(19)27-25(29(21)23)32-16-18-11-9-17(2)10-12-18/h5-12,21H,3-4,13-16H2,1-2H3,(H,26,30)
InChIKeyZNOAXWNPGKZSGD-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.58
Rot. Bonds8

About N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide

N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (PubChem CID 163337470) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

Molecular Properties

Compound NameN-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
PubChem CID163337470
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
SMILESCCCCNC(=O)CCC1C(=O)N=C2c3ccccc3N=C(SCc3ccc(C)cc3)N21
InChIInChI=1S/C25H28N4O2S/c1-3-4-15-26-22(30)14-13-21-24(31)28-23-19-7-5-6-8-20(19)27-25(29(21)23)32-16-18-11-9-17(2)10-12-18/h5-12,21H,3-4,13-16H2,1-2H3,(H,26,30)
InChIKeyZNOAXWNPGKZSGD-UHFFFAOYSA-N
XLogP4.58
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-[5-[(4-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 163337628
N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide
CID 163335729
N-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 156610961
N-[(4-methylphenyl)methyl]-2-[[2-oxo-3-[3-oxo-3-(2-phenylethylamino)propyl]-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 163336633
3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 156611061
3-[5-[(4-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 163336811
3-[5-[(4-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 163337089
3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 163337592
N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 163335740
3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 156610838
N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 156610999
3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 163337413

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?
The IUPAC name of N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (CID 163337470) is N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.
What is the SMILES notation for N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?
The canonical SMILES for N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is CCCCNC(=O)CCC1C(=O)N=C2c3ccccc3N=C(SCc3ccc(C)cc3)N21.
What is the InChIKey of N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?
The InChIKey is ZNOAXWNPGKZSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-3-4-15-26-22(30)14-13-21-24(31)28-23-19-7-5-6-8-20(19)27-25(29(21)23)32-16-18-11-9-17(2)10-12-18/h5-12,21H,3-4,13-16H2,1-2H3,(H,26,30).
What are the key properties of N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?
N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide has a molecular weight of 448.59 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is sourced from PubChem (CID 163337470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).