1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

C22H28N4O2S2 — CID 23429217

IUPAC1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
SMILESCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C22H28N4O2S2/c1-6-25-19(24-9-7-8-14(4)12-24)16(15(5)17(11-23)20(25)27)10-18-21(28)26(13(2)3)22(29)30-18/h10,13-14H,6-9,12H2,1-5H3/b18-10+
InChIKeyTVHKVYTYESGJPP-VCHYOVAHSA-N
MW444.63 g/mol
LogP3.89
Rot. Bonds4

About 1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 23429217) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
PubChem CID23429217
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC Name1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
SMILESCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C22H28N4O2S2/c1-6-25-19(24-9-7-8-14(4)12-24)16(15(5)17(11-23)20(25)27)10-18-21(28)26(13(2)3)22(29)30-18/h10,13-14H,6-9,12H2,1-5H3/b18-10+
InChIKeyTVHKVYTYESGJPP-VCHYOVAHSA-N
XLogP3.89
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 23429225
4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429831
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 23429223
5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 23428815
6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 23430750
1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 6317711
5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5264916
4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
CID 23429841
6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 5264920
5-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 6315960
4-[5-[[5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 5265770
1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 5266700

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?
The IUPAC name of 1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 23429217) is 1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is CCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?
The InChIKey is TVHKVYTYESGJPP-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-6-25-19(24-9-7-8-14(4)12-24)16(15(5)17(11-23)20(25)27)10-18-21(28)26(13(2)3)22(29)30-18/h10,13-14H,6-9,12H2,1-5H3/b18-10+.
What are the key properties of 1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?
1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 444.63 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 23429217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).