3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide

C26H27ClN4O2S — CID 15988170

IUPAC3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide
SMILESO=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NC1CCCCC1
InChIInChI=1S/C26H27ClN4O2S/c27-18-12-10-17(11-13-18)16-34-26-30-21-9-5-4-8-20(21)24-29-22(25(33)31(24)26)14-15-23(32)28-19-6-2-1-3-7-19/h4-5,8-13,19,22H,1-3,6-7,14-16H2,(H,28,32)
InChIKeyRBOUNFRVTLLSIU-UHFFFAOYSA-N
MW495.05 g/mol
LogP5.46
Rot. Bonds6

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

3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide (PubChem CID 15988170) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide
PubChem CID15988170
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC Name3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide
SMILESO=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NC1CCCCC1
InChIInChI=1S/C26H27ClN4O2S/c27-18-12-10-17(11-13-18)16-34-26-30-21-9-5-4-8-20(21)24-29-22(25(33)31(24)26)14-15-23(32)28-19-6-2-1-3-7-19/h4-5,8-13,19,22H,1-3,6-7,14-16H2,(H,28,32)
InChIKeyRBOUNFRVTLLSIU-UHFFFAOYSA-N
XLogP5.46
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.46
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-[2-(butylamino)-2-oxoethyl]-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl}thio)-N-(2-methylphenyl)acetamide
CID 3237817
2-(5-{[(2-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-[(thiophen-2-yl)methyl]acetamide
CID 3326089
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-benzyl-3-[5-({[(4-ethylphenyl)carbamoyl]methyl}sulfanyl)-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl]propanamide
CID 5061195
3-(5-{[(4-methylphenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 5067161
N-cyclohexyl-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
CID 5086813
N-cyclohexyl-2-[5-[(4-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
CID 5086815
2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylacetamide
CID 5086818
2-[5-[(3-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylacetamide
CID 5086820
2-(5-((4-fluorobenzyl)thio)-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-phenethylacetamide
CID 5162264

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide?
The IUPAC name of 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide (CID 15988170) is 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide is O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NC1CCCCC1.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide?
The InChIKey is RBOUNFRVTLLSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c27-18-12-10-17(11-13-18)16-34-26-30-21-9-5-4-8-20(21)24-29-22(25(33)31(24)26)14-15-23(32)28-19-6-2-1-3-7-19/h4-5,8-13,19,22H,1-3,6-7,14-16H2,(H,28,32).
What are the key properties of 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide?
3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide has a molecular weight of 495.05 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylpropanamide is sourced from PubChem (CID 15988170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).