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

C29H28N4O2S — CID 5067161

IUPAC3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
SMILESCc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)NCCc4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C29H28N4O2S/c1-20-11-13-22(14-12-20)19-36-29-32-24-10-6-5-9-23(24)27-31-25(28(35)33(27)29)15-16-26(34)30-18-17-21-7-3-2-4-8-21/h2-14,25H,15-19H2,1H3,(H,30,34)
InChIKeyBZFPSIREUXWOIL-UHFFFAOYSA-N
MW496.64 g/mol
LogP5.03
Rot. Bonds8

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

3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide (PubChem CID 5067161) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is 3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
PubChem CID5067161
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC Name3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
SMILESCc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)NCCc4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C29H28N4O2S/c1-20-11-13-22(14-12-20)19-36-29-32-24-10-6-5-9-23(24)27-31-25(28(35)33(27)29)15-16-26(34)30-18-17-21-7-3-2-4-8-21/h2-14,25H,15-19H2,1H3,(H,30,34)
InChIKeyBZFPSIREUXWOIL-UHFFFAOYSA-N
XLogP5.03
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 15988166
2-({2-methyl-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-5-yl}sulfanyl)-N-(2-phenylethyl)acetamide
CID 16028657
2-{[2-(butan-2-yl)-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl}-N-(2-methylphenyl)butanamide
CID 20965633
2-sec-butyl-5-{[1-(2,3-dihydro-1H-indol-1-ylcarbonyl)propyl]thio}imidazo[1,2-c]quinazolin-3(2H)-one
CID 50798499
2-[(3-oxo-2-propan-2-yl-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-phenylbutanamide
CID 50798532
2-{[2-(2-methylpropyl)-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl}-N-phenylbutanamide
CID 50798587
2-[5-[[2-(3-methoxypropylamino)-2-oxoethyl]thio]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(phenylmethyl)acetamide
CID 3235767
2-({2-[2-(butylamino)-2-oxoethyl]-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl}thio)-N-(2-methylphenyl)acetamide
CID 3237817
2-(5-{[(4-methylphenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-[(thiophen-2-yl)methyl]acetamide
CID 3432958
3-(5-{[(4-methylphenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-[(thiophen-2-yl)methyl]propanamide
CID 3441668
N-benzyl-2-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
CID 4247425
N-cyclohexyl-N-methyl-2-({3-oxo-2-phenyl-2H,3H-imidazo[1,2-c]quinazolin-5-yl}sulfanyl)acetamide
CID 4685148

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide (CID 5067161) is 3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide is Cc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)NCCc4ccccc4)C(=O)N23)cc1.
What is the InChIKey of 3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is BZFPSIREUXWOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-20-11-13-22(14-12-20)19-36-29-32-24-10-6-5-9-23(24)27-31-25(28(35)33(27)29)15-16-26(34)30-18-17-21-7-3-2-4-8-21/h2-14,25H,15-19H2,1H3,(H,30,34).
What are the key properties of 3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 496.64 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 5067161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).