(4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide

C21H23N3O3 — CID 2415115

IUPAC(4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccc(CC)cc2)[C@@H]1C(=O)Nc1ccccc1OC
InChIInChI=1S/C21H23N3O3/c1-4-14-9-11-15(12-10-14)19-18(13(2)22-21(26)24-19)20(25)23-16-7-5-6-8-17(16)27-3/h5-12,18-19H,2,4H2,1,3H3,(H,23,25)(H2,22,24,26)/t18-,19-/m1/s1
InChIKeyWWJAQTYVCITVBX-RTBURBONSA-N
MW365.43 g/mol
LogP3.38
Rot. Bonds5

About (4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide

(4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 2415115) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID2415115
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccc(CC)cc2)[C@@H]1C(=O)Nc1ccccc1OC
InChIInChI=1S/C21H23N3O3/c1-4-14-9-11-15(12-10-14)19-18(13(2)22-21(26)24-19)20(25)23-16-7-5-6-8-17(16)27-3/h5-12,18-19H,2,4H2,1,3H3,(H,23,25)(H2,22,24,26)/t18-,19-/m1/s1
InChIKeyWWJAQTYVCITVBX-RTBURBONSA-N
XLogP3.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415121
(4S,5R)-4-(4-ethylphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2429685
(4S,5R)-4-(4-fluorophenyl)-6-methylidene-N-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2263309
(4R)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7715290
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138732
(4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138719
(4R,5S)-4-(4-ethoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2301558
(5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2430107
methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate
CID 2240657
(7R)-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181413
(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2098874

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide (CID 2415115) is (4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@H](c2ccc(CC)cc2)[C@@H]1C(=O)Nc1ccccc1OC.
What is the InChIKey of (4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is WWJAQTYVCITVBX-RTBURBONSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-4-14-9-11-15(12-10-14)19-18(13(2)22-21(26)24-19)20(25)23-16-7-5-6-8-17(16)27-3/h5-12,18-19H,2,4H2,1,3H3,(H,23,25)(H2,22,24,26)/t18-,19-/m1/s1.
What are the key properties of (4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
(4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2415115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).