2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid

C26H31N5O5S3 — CID 68667921

About 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid

2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid (PubChem CID 68667921) has the molecular formula C26H31N5O5S3 and a molecular weight of 589.77 g/mol. Its IUPAC name is 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid
• PubChem CID: 68667921
• Molecular Formula: C26H31N5O5S3
• Molecular Weight: 589.77 g/mol
• Exact Mass: 589.15
• IUPAC Name: 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid
• SMILES: CCC(Oc1cc(N(C)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(CN4CCSCC4)S3)cc2c1)C(=O)O
• InChI: InChI=1S/C26H31N5O5S3/c1-3-22(26(32)33)36-18-12-17-13-20(25-28-15-19(38-25)16-31-8-10-37-11-9-31)29-24(17)21(14-18)30(2)39(34,35)23-6-4-5-7-27-23/h4-7,12-14,19,22,29H,3,8-11,15-16H2,1-2H3,(H,32,33)
• InChIKey: NYDOUAOIBLLSGJ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 128.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.77
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid?

The IUPAC name of 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid (CID 68667921) is 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid.

What is the SMILES notation for 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid?

The canonical SMILES for 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid is CCC(Oc1cc(N(C)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(CN4CCSCC4)S3)cc2c1)C(=O)O.

What is the InChIKey of 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid?

The InChIKey is NYDOUAOIBLLSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S3/c1-3-22(26(32)33)36-18-12-17-13-20(25-28-15-19(38-25)16-31-8-10-37-11-9-31)29-24(17)21(14-18)30(2)39(34,35)23-6-4-5-7-27-23/h4-7,12-14,19,22,29H,3,8-11,15-16H2,1-2H3,(H,32,33).

What are the key properties of 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid?

2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid has a molecular weight of 589.77 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]butanoic acid is sourced from PubChem (CID 68667921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).