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

C30H29N5O3S — CID 5061195

IUPACN-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
SMILESCCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C30H29N5O3S/c1-2-20-12-14-22(15-13-20)32-27(37)19-39-30-34-24-11-7-6-10-23(24)28-33-25(29(38)35(28)30)16-17-26(36)31-18-21-8-4-3-5-9-21/h3-15,25H,2,16-19H2,1H3,(H,31,36)(H,32,37)
InChIKeyPHOFIYRUAVWDHK-UHFFFAOYSA-N
MW539.66 g/mol
LogP4.68
Rot. Bonds9

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

N-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 5061195) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
PubChem CID5061195
Molecular FormulaC30H29N5O3S
Molecular Weight539.66 g/mol
Exact Mass539.20
IUPAC NameN-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
SMILESCCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C30H29N5O3S/c1-2-20-12-14-22(15-13-20)32-27(37)19-39-30-34-24-11-7-6-10-23(24)28-33-25(29(38)35(28)30)16-17-26(36)31-18-21-8-4-3-5-9-21/h3-15,25H,2,16-19H2,1H3,(H,31,36)(H,32,37)
InChIKeyPHOFIYRUAVWDHK-UHFFFAOYSA-N
XLogP4.68
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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
3-(5-{[(4-methylphenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 5067161

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?
The IUPAC name of N-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (CID 5061195) is N-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?
The canonical SMILES for N-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccccc4)C(=O)N23)cc1.
What is the InChIKey of N-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?
The InChIKey is PHOFIYRUAVWDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-2-20-12-14-22(15-13-20)32-27(37)19-39-30-34-24-11-7-6-10-23(24)28-33-25(29(38)35(28)30)16-17-26(36)31-18-21-8-4-3-5-9-21/h3-15,25H,2,16-19H2,1H3,(H,31,36)(H,32,37).
What are the key properties of N-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?
N-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 539.66 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 5061195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).