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

C22H18N6O3S2 — CID 175453765

IUPACN-[4-(3-cyanophenyl)-5-(2-methoxy-6-methyl-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(OC)c3)s2)C=C1
InChIInChI=1S/C22H18N6O3S2/c1-14-10-17(12-18(25-14)31-2)20-19(16-5-3-4-15(11-16)13-23)26-21(32-20)27-22(29)28-6-8-33(24,30)9-7-28/h3-12,24H,1-2H3,(H,26,27,29)
InChIKeyNTBSQOPSKGSIRJ-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.90
Rot. Bonds4

About 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

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 (PubChem CID 175453765) has the molecular formula C22H18N6O3S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-5-(2-methoxy-6-methyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide
PubChem CID175453765
Molecular FormulaC22H18N6O3S2
Molecular Weight478.56 g/mol
Exact Mass478.09
IUPAC NameN-[4-(3-cyanophenyl)-5-(2-methoxy-6-methyl-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(OC)c3)s2)C=C1
InChIInChI=1S/C22H18N6O3S2/c1-14-10-17(12-18(25-14)31-2)20-19(16-5-3-4-15(11-16)13-23)26-21(32-20)27-22(29)28-6-8-33(24,30)9-7-28/h3-12,24H,1-2H3,(H,26,27,29)
InChIKeyNTBSQOPSKGSIRJ-UHFFFAOYSA-N
XLogP4.90
TPSA132.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-(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]pyrrolidine-1-carboxamide
CID 162688237
(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
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 169060197
(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
N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide
CID 166959522
tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate
CID 162688445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]N=S1(=O)C=CN(C(=O)Nc2nc(-c3cccc(C#N)c3)c(-c3cc(C)nc(OC)c3)s2)C=C1.
What is the InChIKey of 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?
The InChIKey is NTBSQOPSKGSIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S2/c1-14-10-17(12-18(25-14)31-2)20-19(16-5-3-4-15(11-16)13-23)26-21(32-20)27-22(29)28-6-8-33(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-methoxy-6-methyl-4-pyridinyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazine-4-carboxamide?
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 has a molecular weight of 478.56 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175453765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).