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

C25H26FN5O3S — CID 156610961

IUPACN-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
SMILESCCCCNC(=O)CCC1C(=O)N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N21
InChIInChI=1S/C25H26FN5O3S/c1-2-3-14-27-21(32)13-12-20-24(34)30-23-18-6-4-5-7-19(18)29-25(31(20)23)35-15-22(33)28-17-10-8-16(26)9-11-17/h4-11,20H,2-3,12-15H2,1H3,(H,27,32)(H,28,33)
InChIKeyZZLDWYQXWZNFMP-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.85
Rot. Bonds9

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

N-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (PubChem CID 156610961) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

Molecular Properties

Compound NameN-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
PubChem CID156610961
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC NameN-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
SMILESCCCCNC(=O)CCC1C(=O)N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N21
InChIInChI=1S/C25H26FN5O3S/c1-2-3-14-27-21(32)13-12-20-24(34)30-23-18-6-4-5-7-19(18)29-25(31(20)23)35-15-22(33)28-17-10-8-16(26)9-11-17/h4-11,20H,2-3,12-15H2,1H3,(H,27,32)(H,28,33)
InChIKeyZZLDWYQXWZNFMP-UHFFFAOYSA-N
XLogP3.85
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
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
N-butyl-3-(2-oxo-5-phenacylsulfanyl-3H-imidazo[1,2-c]quinazolin-3-yl)propanamide
CID 163335729
N-butyl-3-[5-[(4-methylphenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 163337470
N-(4-chlorophenyl)-2-[(2-oxo-3-propyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide
CID 163337180
N-(3,4-dimethylphenyl)-2-[(2-oxo-3-propyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide
CID 163337404
N-(4-methoxyphenyl)-2-[(2-oxo-3-propyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide
CID 163335981
N-(4-ethoxyphenyl)-2-[(2-oxo-3-propyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide
CID 163337554
N-(2,5-difluorophenyl)-2-[(2-oxo-3-propyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide
CID 163337033
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-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide
CID 163337017
3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 156611061

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?
The IUPAC name of N-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (CID 156610961) is N-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.
What is the SMILES notation for N-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?
The canonical SMILES for N-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is CCCCNC(=O)CCC1C(=O)N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N21.
What is the InChIKey of N-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?
The InChIKey is ZZLDWYQXWZNFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-2-3-14-27-21(32)13-12-20-24(34)30-23-18-6-4-5-7-19(18)29-25(31(20)23)35-15-22(33)28-17-10-8-16(26)9-11-17/h4-11,20H,2-3,12-15H2,1H3,(H,27,32)(H,28,33).
What are the key properties of N-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?
N-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide has a molecular weight of 495.58 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is sourced from PubChem (CID 156610961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).