[(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone

C18H23N3O4S — CID 2416829

IUPAC[(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone
SMILESC=C1NC(=S)N[C@@H](c2cccc(OC)c2OC)[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H23N3O4S/c1-11-14(17(22)21-7-9-25-10-8-21)15(20-18(26)19-11)12-5-4-6-13(23-2)16(12)24-3/h4-6,14-15H,1,7-10H2,2-3H3,(H2,19,20,26)/t14-,15+/m1/s1
InChIKeyXAYUUOFAVOUPEP-CABCVRRESA-N
MW377.47 g/mol
LogP1.21
Rot. Bonds4

About [(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone

[(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone (PubChem CID 2416829) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is [(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone
PubChem CID2416829
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name[(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone
SMILESC=C1NC(=S)N[C@@H](c2cccc(OC)c2OC)[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H23N3O4S/c1-11-14(17(22)21-7-9-25-10-8-21)15(20-18(26)19-11)12-5-4-6-13(23-2)16(12)24-3/h4-6,14-15H,1,7-10H2,2-3H3,(H2,19,20,26)/t14-,15+/m1/s1
InChIKeyXAYUUOFAVOUPEP-CABCVRRESA-N
XLogP1.21
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone
CID 2411564
[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2451559
(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one
CID 2377246
(5R,6R)-4-methylidene-5-(morpholine-4-carbonyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 2377275
[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 20869160
ethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3101092
(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004718
[(4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7800130
2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7959844
4-(2,3-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16583062
methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5051850
[7-methoxy-1-(2-morpholin-4-ylethyl)-2,3-dihydroindazol-3-yl]-morpholin-4-ylmethanone
CID 20604465

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone (CID 2416829) is [(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone is C=C1NC(=S)N[C@@H](c2cccc(OC)c2OC)[C@@H]1C(=O)N1CCOCC1.
What is the InChIKey of [(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone?
The InChIKey is XAYUUOFAVOUPEP-CABCVRRESA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-11-14(17(22)21-7-9-25-10-8-21)15(20-18(26)19-11)12-5-4-6-13(23-2)16(12)24-3/h4-6,14-15H,1,7-10H2,2-3H3,(H2,19,20,26)/t14-,15+/m1/s1.
What are the key properties of [(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone?
[(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone has a molecular weight of 377.47 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 2416829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).