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

C21H19ClN6O2S2 — CID 162688247

IUPACN-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide
SMILES[H]N=S1(=O)CCN(C(=O)Nc2nc(-c3cccc(C#N)c3)c(-c3cc(C)nc(Cl)c3)s2)CC1
InChIInChI=1S/C21H19ClN6O2S2/c1-13-9-16(11-17(22)25-13)19-18(15-4-2-3-14(10-15)12-23)26-20(31-19)27-21(29)28-5-7-32(24,30)8-6-28/h2-4,9-11,24H,5-8H2,1H3,(H,26,27,29)
InChIKeyQPLLPYGGXOXLLN-UHFFFAOYSA-N
MW487.01 g/mol
LogP4.60
Rot. Bonds3

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

N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide (PubChem CID 162688247) has the molecular formula C21H19ClN6O2S2 and a molecular weight of 487.01 g/mol. Its IUPAC name is N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide
PubChem CID162688247
Molecular FormulaC21H19ClN6O2S2
Molecular Weight487.01 g/mol
Exact Mass486.07
IUPAC NameN-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide
SMILES[H]N=S1(=O)CCN(C(=O)Nc2nc(-c3cccc(C#N)c3)c(-c3cc(C)nc(Cl)c3)s2)CC1
InChIInChI=1S/C21H19ClN6O2S2/c1-13-9-16(11-17(22)25-13)19-18(15-4-2-3-14(10-15)12-23)26-20(31-19)27-21(29)28-5-7-32(24,30)8-6-28/h2-4,9-11,24H,5-8H2,1H3,(H,26,27,29)
InChIKeyQPLLPYGGXOXLLN-UHFFFAOYSA-N
XLogP4.60
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide (CID 162688247) is N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide is [H]N=S1(=O)CCN(C(=O)Nc2nc(-c3cccc(C#N)c3)c(-c3cc(C)nc(Cl)c3)s2)CC1.
What is the InChIKey of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide?
The InChIKey is QPLLPYGGXOXLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2S2/c1-13-9-16(11-17(22)25-13)19-18(15-4-2-3-14(10-15)12-23)26-20(31-19)27-21(29)28-5-7-32(24,30)8-6-28/h2-4,9-11,24H,5-8H2,1H3,(H,26,27,29).
What are the key properties of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide?
N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide has a molecular weight of 487.01 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 162688247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).