5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C24H28ClN5O3S2 — CID 134455886

About 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455886) has the molecular formula C24H28ClN5O3S2 and a molecular weight of 534.11 g/mol. Its IUPAC name is 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134455886
• Molecular Formula: C24H28ClN5O3S2
• Molecular Weight: 534.11 g/mol
• Exact Mass: 533.13
• IUPAC Name: 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: Cc1nc2c(Nc3ccc(C4=NC(C)(C)CS4)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1
• InChI: InChI=1S/C24H28ClN5O3S2/c1-14-26-21-17(12-19(25)28-22(21)30(14)20-7-5-6-10-33-20)27-16-9-8-15(11-18(16)35(4,31)32)23-29-24(2,3)13-34-23/h8-9,11-12,20H,5-7,10,13H2,1-4H3,(H,27,28)
• InChIKey: GTNYFFGEHSXYTK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 98.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.11
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455886) is 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is Cc1nc2c(Nc3ccc(C4=NC(C)(C)CS4)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1.

What is the InChIKey of 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The InChIKey is GTNYFFGEHSXYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3S2/c1-14-26-21-17(12-19(25)28-22(21)30(14)20-7-5-6-10-33-20)27-16-9-8-15(11-18(16)35(4,31)32)23-29-24(2,3)13-34-23/h8-9,11-12,20H,5-7,10,13H2,1-4H3,(H,27,28).

What are the key properties of 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 534.11 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).