3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide

C23H21N5O3S — CID 4661505

IUPAC3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCC1N=C2c3ccccc3N=C(SCC#N)N2C1=O
InChIInChI=1S/C23H21N5O3S/c1-31-19-9-5-2-6-15(19)14-25-20(29)11-10-18-22(30)28-21(26-18)16-7-3-4-8-17(16)27-23(28)32-13-12-24/h2-9,18H,10-11,13-14H2,1H3,(H,25,29)
InChIKeyDKIWQSGELAWETE-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.01
Rot. Bonds7

About 3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide

3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 4661505) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID4661505
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCC1N=C2c3ccccc3N=C(SCC#N)N2C1=O
InChIInChI=1S/C23H21N5O3S/c1-31-19-9-5-2-6-15(19)14-25-20(29)11-10-18-22(30)28-21(26-18)16-7-3-4-8-17(16)27-23(28)32-13-12-24/h2-9,18H,10-11,13-14H2,1H3,(H,25,29)
InChIKeyDKIWQSGELAWETE-UHFFFAOYSA-N
XLogP3.01
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 22589557
N-[(2-methoxyphenyl)methyl]-3-[3-oxo-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
CID 4661511
N-butyl-3-[(2R)-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
CID 92694463
N-benzyl-3-[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
CID 22589544
(2S)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide
CID 98357720
3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 163337018
3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 98355155
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
N-benzyl-3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
CID 5019034
(2R)-N-(3-methoxyphenyl)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 98357650
3-[(2S)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 98202861
N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 163335740

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 4661505) is 3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)CCC1N=C2c3ccccc3N=C(SCC#N)N2C1=O.
What is the InChIKey of 3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is DKIWQSGELAWETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-31-19-9-5-2-6-15(19)14-25-20(29)11-10-18-22(30)28-21(26-18)16-7-3-4-8-17(16)27-23(28)32-13-12-24/h2-9,18H,10-11,13-14H2,1H3,(H,25,29).
What are the key properties of 3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 447.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyanomethylsulfanyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 4661505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).