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

C29H27N5O5S — CID 4049878

IUPACN-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N23)c1
InChIInChI=1S/C29H27N5O5S/c1-38-19-12-13-24(39-2)22(14-19)31-26(36)17-40-29-33-21-11-7-6-10-20(21)27-32-23(28(37)34(27)29)15-25(35)30-16-18-8-4-3-5-9-18/h3-14,23H,15-17H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyXBDMEEBKRQQBOW-UHFFFAOYSA-N
MW557.63 g/mol
LogP3.74
Rot. Bonds9

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

N-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 4049878) has the molecular formula C29H27N5O5S and a molecular weight of 557.63 g/mol. Its IUPAC name is N-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
PubChem CID4049878
Molecular FormulaC29H27N5O5S
Molecular Weight557.63 g/mol
Exact Mass557.17
IUPAC NameN-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N23)c1
InChIInChI=1S/C29H27N5O5S/c1-38-19-12-13-24(39-2)22(14-19)31-26(36)17-40-29-33-21-11-7-6-10-20(21)27-32-23(28(37)34(27)29)15-25(35)30-16-18-8-4-3-5-9-18/h3-14,23H,15-17H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyXBDMEEBKRQQBOW-UHFFFAOYSA-N
XLogP3.74
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4258827
3-[(2S)-5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 98354961
2-[(2R)-5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 98354843
2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46369680
2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4258829
N-[(4-methoxyphenyl)methyl]-2-[[(2R)-3-oxo-2-phenyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
CID 92725955
N-(2,4-dimethoxyphenyl)-2-[(3-oxo-2-propan-2-yl-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide
CID 4173258
2-[3-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide
CID 46369711
(2R)-N-(4-ethylphenyl)-2-[[(2R)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 98357613
2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4258828
N-cyclohexyl-2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
CID 5086812
N-butyl-3-[(2R)-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
CID 92694463

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 4049878) is N-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N23)c1.
What is the InChIKey of N-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The InChIKey is XBDMEEBKRQQBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5S/c1-38-19-12-13-24(39-2)22(14-19)31-26(36)17-40-29-33-21-11-7-6-10-20(21)27-32-23(28(37)34(27)29)15-25(35)30-16-18-8-4-3-5-9-18/h3-14,23H,15-17H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of N-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
N-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 557.63 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 4049878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).