(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide

C20H20FN3O3S — CID 2138725

IUPAC(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)NC(c2ccc(O)c(OCC)c2)[C@H]1C(=O)Nc1ccccc1F
InChIInChI=1S/C20H20FN3O3S/c1-3-27-16-10-12(8-9-15(16)25)18-17(11(2)22-20(28)24-18)19(26)23-14-7-5-4-6-13(14)21/h4-10,17-18,25H,2-3H2,1H3,(H,23,26)(H2,22,24,28)/t17-,18?/m0/s1
InChIKeyACOGJLZHFDEZJC-ZENAZSQFSA-N
MW401.46 g/mol
LogP3.22
Rot. Bonds5

About (4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide

(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 2138725) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is (4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
PubChem CID2138725
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)NC(c2ccc(O)c(OCC)c2)[C@H]1C(=O)Nc1ccccc1F
InChIInChI=1S/C20H20FN3O3S/c1-3-27-16-10-12(8-9-15(16)25)18-17(11(2)22-20(28)24-18)19(26)23-14-7-5-4-6-13(14)21/h4-10,17-18,25H,2-3H2,1H3,(H,23,26)(H2,22,24,28)/t17-,18?/m0/s1
InChIKeyACOGJLZHFDEZJC-ZENAZSQFSA-N
XLogP3.22
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2196195
(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138732
(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2098874
propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4138955
(4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138719
1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone
CID 4749089
(4R,5S)-4-(4-chloro-3-nitrophenyl)-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138742
2-cyanoethyl (4R,5S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054931
(4S,5R)-4-(4-fluorophenyl)-6-methylidene-N-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2263309
ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate
CID 2240707
(4R,5S)-4-(4-ethoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2301558
(4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2226267

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The IUPAC name of (4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 2138725) is (4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is C=C1NC(=S)NC(c2ccc(O)c(OCC)c2)[C@H]1C(=O)Nc1ccccc1F.
What is the InChIKey of (4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The InChIKey is ACOGJLZHFDEZJC-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-3-27-16-10-12(8-9-15(16)25)18-17(11(2)22-20(28)24-18)19(26)23-14-7-5-4-6-13(14)21/h4-10,17-18,25H,2-3H2,1H3,(H,23,26)(H2,22,24,28)/t17-,18?/m0/s1.
What are the key properties of (4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2138725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).