N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide

C22H18N6O2S2 — CID 175453758

IUPACN-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide
SMILES[H]N=S1(=O)C=CN(C(=O)Nc2nc(-c3cccc(C#N)c3)c(-c3cc(C)nc(C)c3)s2)C=C1
InChIInChI=1S/C22H18N6O2S2/c1-14-10-18(11-15(2)25-14)20-19(17-5-3-4-16(12-17)13-23)26-21(31-20)27-22(29)28-6-8-32(24,30)9-7-28/h3-12,24H,1-2H3,(H,26,27,29)
InChIKeyGXSLPFRYEAEXTD-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.20
Rot. Bonds3

About N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide

N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide (PubChem CID 175453758) has the molecular formula C22H18N6O2S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide
PubChem CID175453758
Molecular FormulaC22H18N6O2S2
Molecular Weight462.56 g/mol
Exact Mass462.09
IUPAC NameN-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide
SMILES[H]N=S1(=O)C=CN(C(=O)Nc2nc(-c3cccc(C#N)c3)c(-c3cc(C)nc(C)c3)s2)C=C1
InChIInChI=1S/C22H18N6O2S2/c1-14-10-18(11-15(2)25-14)20-19(17-5-3-4-16(12-17)13-23)26-21(31-20)27-22(29)28-6-8-32(24,30)9-7-28/h3-12,24H,1-2H3,(H,26,27,29)
InChIKeyGXSLPFRYEAEXTD-UHFFFAOYSA-N
XLogP5.20
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazine-4-carboxamide
CID 175453778
N-[4-(3-cyanophenyl)-5-(2-methoxy-6-methyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide
CID 175453765
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 162688237
N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazine-4-carboxamide
CID 175932683
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 169060197
(3aS,6aR)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxamide
CID 162688125
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide
CID 166959531
(2R,6R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 169002941
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-sulfamoylpiperazine-1-carboxamide
CID 162688189
(1S,4S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 162688343
(3R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperazine-1-carboxamide
CID 162688260
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
CID 162688234

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide?
The IUPAC name of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide (CID 175453758) is N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide is [H]N=S1(=O)C=CN(C(=O)Nc2nc(-c3cccc(C#N)c3)c(-c3cc(C)nc(C)c3)s2)C=C1.
What is the InChIKey of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide?
The InChIKey is GXSLPFRYEAEXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S2/c1-14-10-18(11-15(2)25-14)20-19(17-5-3-4-16(12-17)13-23)26-21(31-20)27-22(29)28-6-8-32(24,30)9-7-28/h3-12,24H,1-2H3,(H,26,27,29).
What are the key properties of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide?
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide has a molecular weight of 462.56 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide is sourced from PubChem (CID 175453758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).