6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

C21H26N4O3S2 — CID 93005177

About 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 93005177) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 93005177
• Molecular Formula: C21H26N4O3S2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.14
• IUPAC Name: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: CCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2C[C@@H](C)O[C@@H](C)C2)SC1=S
• InChI: InChI=1S/C21H26N4O3S2/c1-6-7-25-20(27)17(30-21(25)29)8-15-14(4)16(9-22)19(26)23(5)18(15)24-10-12(2)28-13(3)11-24/h8,12-13H,6-7,10-11H2,1-5H3/b17-8+/t12-,13+
• InChIKey: LCVHPNJIIRWQQB-IXEGGXEYSA-N
• XLogP: 2.79
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 93005177) is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is CCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2C[C@@H](C)O[C@@H](C)C2)SC1=S.

What is the InChIKey of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The InChIKey is LCVHPNJIIRWQQB-IXEGGXEYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-6-7-25-20(27)17(30-21(25)29)8-15-14(4)16(9-22)19(26)23(5)18(15)24-10-12(2)28-13(3)11-24/h8,12-13H,6-7,10-11H2,1-5H3/b17-8+/t12-,13+.

What are the key properties of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 446.60 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 93005177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).