2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide

C21H22N4O5S2 — CID 44516555

About 2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide

2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide (PubChem CID 44516555) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide
• PubChem CID: 44516555
• Molecular Formula: C21H22N4O5S2
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.10
• IUPAC Name: 2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide
• SMILES: CNC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC)c3[nH]2)S1
• InChI: InChI=1S/C21H22N4O5S2/c1-22-18(26)9-15-11-24-21(31-15)16-7-12-6-14(8-17(29-2)20(12)25-16)30-13-4-5-19(23-10-13)32(3,27)28/h4-8,10,15,25H,9,11H2,1-3H3,(H,22,26)
• InChIKey: LRTULYJAJSFVNO-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 122.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide?

The IUPAC name of 2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide (CID 44516555) is 2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide.

What is the SMILES notation for 2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide?

The canonical SMILES for 2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide is CNC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC)c3[nH]2)S1.

What is the InChIKey of 2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide?

The InChIKey is LRTULYJAJSFVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-22-18(26)9-15-11-24-21(31-15)16-7-12-6-14(8-17(29-2)20(12)25-16)30-13-4-5-19(23-10-13)32(3,27)28/h4-8,10,15,25H,9,11H2,1-3H3,(H,22,26).

What are the key properties of 2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide?

2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide has a molecular weight of 474.56 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide is sourced from PubChem (CID 44516555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).