(2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide

C24H24N4O5 — CID 95064860

IUPAC(2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
SMILESCCOc1ccc(NC(=O)[C@H](C)n2nc(-c3ccc(OC)cc3)c3c(C)onc3c2=O)cc1
InChIInChI=1S/C24H24N4O5/c1-5-32-19-12-8-17(9-13-19)25-23(29)14(2)28-24(30)22-20(15(3)33-27-22)21(26-28)16-6-10-18(31-4)11-7-16/h6-14H,5H2,1-4H3,(H,25,29)/t14-/m0/s1
InChIKeyBTIMXCQSAQJIRP-AWEZNQCLSA-N
MW448.48 g/mol
LogP3.97
Rot. Bonds7

About (2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide

(2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide (PubChem CID 95064860) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is (2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
PubChem CID95064860
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name(2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
SMILESCCOc1ccc(NC(=O)[C@H](C)n2nc(-c3ccc(OC)cc3)c3c(C)onc3c2=O)cc1
InChIInChI=1S/C24H24N4O5/c1-5-32-19-12-8-17(9-13-19)25-23(29)14(2)28-24(30)22-20(15(3)33-27-22)21(26-28)16-6-10-18(31-4)11-7-16/h6-14H,5H2,1-4H3,(H,25,29)/t14-/m0/s1
InChIKeyBTIMXCQSAQJIRP-AWEZNQCLSA-N
XLogP3.97
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 95064859
N-(3,4-dimethoxyphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 53056394
N-(2,6-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 53056392
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 53056478
(2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide
CID 95064890
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 53056473
N-(2-chlorophenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 53056375
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
CID 53056462
(2R)-N-(3,4-dimethoxyphenyl)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide
CID 95064964
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide
CID 53056451
(2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 95064797
N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetamide
CID 53056458

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide?
The IUPAC name of (2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide (CID 95064860) is (2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide?
The canonical SMILES for (2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide is CCOc1ccc(NC(=O)[C@H](C)n2nc(-c3ccc(OC)cc3)c3c(C)onc3c2=O)cc1.
What is the InChIKey of (2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide?
The InChIKey is BTIMXCQSAQJIRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-5-32-19-12-8-17(9-13-19)25-23(29)14(2)28-24(30)22-20(15(3)33-27-22)21(26-28)16-6-10-18(31-4)11-7-16/h6-14H,5H2,1-4H3,(H,25,29)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide?
(2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide has a molecular weight of 448.48 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide is sourced from PubChem (CID 95064860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).