2-[[7-[methyl(pyridin-2-ylsulfanyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-5-yl]oxy]acetamide

C24H29N6O2S3+ — CID 163541793

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

2-[[7-[methyl(pyridin-2-ylsulfanyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-5-yl]oxy]acetamide (PubChem CID 163541793) has the molecular formula C24H29N6O2S3+ and a molecular weight of 529.74 g/mol. Its IUPAC name is 2-[[7-[methyl(pyridin-2-ylsulfanyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-5-yl]oxy]acetamide.

Molecular Properties

• Compound Name: 2-[[7-[methyl(pyridin-2-ylsulfanyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-5-yl]oxy]acetamide
• PubChem CID: 163541793
• Molecular Formula: C24H29N6O2S3+
• Molecular Weight: 529.74 g/mol
• Exact Mass: 529.15
• IUPAC Name: 2-[[7-[methyl(pyridin-2-ylsulfanyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-5-yl]oxy]acetamide
• SMILES: CN(Sc1ccccn1)c1cc(OCC(N)=O)cc2cc(C3=[NH+]CC(CN4CCSCC4)S3)[nH]c12
• InChI: InChI=1S/C24H28N6O2S3/c1-29(35-22-4-2-3-5-26-22)20-12-17(32-15-21(25)31)10-16-11-19(28-23(16)20)24-27-13-18(34-24)14-30-6-8-33-9-7-30/h2-5,10-12,18,28H,6-9,13-15H2,1H3,(H2,25,31)/p+1
• InChIKey: FBSKNRUFCCCGQO-UHFFFAOYSA-O
• XLogP: 1.56
• TPSA: 101.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.74
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[7-[methyl(pyridin-2-ylsulfanyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-5-yl]oxy]acetamide (CID 163541793) is 2-[[7-[methyl(pyridin-2-ylsulfanyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-5-yl]oxy]acetamide.

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

The canonical SMILES for 2-[[7-[methyl(pyridin-2-ylsulfanyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-5-yl]oxy]acetamide is CN(Sc1ccccn1)c1cc(OCC(N)=O)cc2cc(C3=[NH+]CC(CN4CCSCC4)S3)[nH]c12.

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

The InChIKey is FBSKNRUFCCCGQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N6O2S3/c1-29(35-22-4-2-3-5-26-22)20-12-17(32-15-21(25)31)10-16-11-19(28-23(16)20)24-27-13-18(34-24)14-30-6-8-33-9-7-30/h2-5,10-12,18,28H,6-9,13-15H2,1H3,(H2,25,31)/p+1.

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

2-[[7-[methyl(pyridin-2-ylsulfanyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-5-yl]oxy]acetamide has a molecular weight of 529.74 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[methyl(pyridin-2-ylsulfanyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-5-yl]oxy]acetamide is sourced from PubChem (CID 163541793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).