(5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide

C23H26ClN3O6S — CID 2228326

IUPAC(5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C23H26ClN3O6S/c1-11-19(22(28)26-14-10-15(29-2)13(24)9-16(14)30-3)20(27-23(34)25-11)12-7-17(31-4)21(33-6)18(8-12)32-5/h7-10,19-20H,1H2,2-6H3,(H,26,28)(H2,25,27,34)/t19-,20-/m1/s1
InChIKeyHJGITQGYSMZYBF-WOJBJXKFSA-N
MW508.00 g/mol
LogP3.67
Rot. Bonds8

About (5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide

(5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide (PubChem CID 2228326) has the molecular formula C23H26ClN3O6S and a molecular weight of 508.00 g/mol. Its IUPAC name is (5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide
PubChem CID2228326
Molecular FormulaC23H26ClN3O6S
Molecular Weight508.00 g/mol
Exact Mass507.12
IUPAC Name(5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C23H26ClN3O6S/c1-11-19(22(28)26-14-10-15(29-2)13(24)9-16(14)30-3)20(27-23(34)25-11)12-7-17(31-4)21(33-6)18(8-12)32-5/h7-10,19-20H,1H2,2-6H3,(H,26,28)(H2,25,27,34)/t19-,20-/m1/s1
InChIKeyHJGITQGYSMZYBF-WOJBJXKFSA-N
XLogP3.67
TPSA99.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2098874
(5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide
CID 2452666
methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate
CID 2217437
5-acetyl-4-methylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 3637129
(4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2239108
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide
CID 110864457
methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5051850
(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2295183
1-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 6466145
3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379153
methyl (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651857

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide?
The IUPAC name of (5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide (CID 2228326) is (5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide?
The canonical SMILES for (5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide is C=C1NC(=S)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)Nc1cc(OC)c(Cl)cc1OC.
What is the InChIKey of (5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide?
The InChIKey is HJGITQGYSMZYBF-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H26ClN3O6S/c1-11-19(22(28)26-14-10-15(29-2)13(24)9-16(14)30-3)20(27-23(34)25-11)12-7-17(31-4)21(33-6)18(8-12)32-5/h7-10,19-20H,1H2,2-6H3,(H,26,28)(H2,25,27,34)/t19-,20-/m1/s1.
What are the key properties of (5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide?
(5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide has a molecular weight of 508.00 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2228326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).