4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine

C20H22N6O3S3 — CID 145104452

About 4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine

4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine (PubChem CID 145104452) has the molecular formula C20H22N6O3S3 and a molecular weight of 490.64 g/mol. Its IUPAC name is 4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
• PubChem CID: 145104452
• Molecular Formula: C20H22N6O3S3
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.09
• IUPAC Name: 4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
• SMILES: Cc1cc(O/C=C/CS(C)(=O)=O)ncc1-c1nc(-c2csc(NC3=NCCCN3)n2)cs1
• InChI: InChI=1S/C20H22N6O3S3/c1-13-9-17(29-7-4-8-32(2,27)28)23-10-14(13)18-24-15(11-30-18)16-12-31-20(25-16)26-19-21-5-3-6-22-19/h4,7,9-12H,3,5-6,8H2,1-2H3,(H2,21,22,25,26)/b7-4+
• InChIKey: GWLQFPPTNPASTA-QPJJXVBHSA-N
• XLogP: 3.34
• TPSA: 118.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?

The IUPAC name of 4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine (CID 145104452) is 4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?

The canonical SMILES for 4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine is Cc1cc(O/C=C/CS(C)(=O)=O)ncc1-c1nc(-c2csc(NC3=NCCCN3)n2)cs1.

What is the InChIKey of 4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?

The InChIKey is GWLQFPPTNPASTA-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H22N6O3S3/c1-13-9-17(29-7-4-8-32(2,27)28)23-10-14(13)18-24-15(11-30-18)16-12-31-20(25-16)26-19-21-5-3-6-22-19/h4,7,9-12H,3,5-6,8H2,1-2H3,(H2,21,22,25,26)/b7-4+.

What are the key properties of 4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?

4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine has a molecular weight of 490.64 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-methyl-6-[(E)-3-methylsulfonylprop-1-enoxy]-3-pyridinyl]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 145104452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).