2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate

C21H32N4O5S3 — CID 158565410

About 2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate

2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate (PubChem CID 158565410) has the molecular formula C21H32N4O5S3 and a molecular weight of 516.71 g/mol. Its IUPAC name is 2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate.

Molecular Properties

• Compound Name: 2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate
• PubChem CID: 158565410
• Molecular Formula: C21H32N4O5S3
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate
• SMILES: C.COCCOc1cc(N)c2[nH]c(C3=NCC(CC(N)=O)S3)cc2c1.O.O.Sc1cccs1
• InChI: InChI=1S/C16H20N4O3S.C4H4S2.CH4.2H2O/c1-22-2-3-23-10-4-9-5-13(20-15(9)12(17)6-10)16-19-8-11(24-16)7-14(18)21;5-4-2-1-3-6-4;;;/h4-6,11,20H,2-3,7-8,17H2,1H3,(H2,18,21);1-3,5H;1H4;2*1H2
• InChIKey: YKFOBPGVTLOAJE-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate?

The IUPAC name of 2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate (CID 158565410) is 2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate.

What is the SMILES notation for 2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate?

The canonical SMILES for 2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate is C.COCCOc1cc(N)c2[nH]c(C3=NCC(CC(N)=O)S3)cc2c1.O.O.Sc1cccs1.

What is the InChIKey of 2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate?

The InChIKey is YKFOBPGVTLOAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S.C4H4S2.CH4.2H2O/c1-22-2-3-23-10-4-9-5-13(20-15(9)12(17)6-10)16-19-8-11(24-16)7-14(18)21;5-4-2-1-3-6-4;;;/h4-6,11,20H,2-3,7-8,17H2,1H3,(H2,18,21);1-3,5H;1H4;2*1H2.

What are the key properties of 2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate?

2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate has a molecular weight of 516.71 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-amino-5-(2-methoxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate is sourced from PubChem (CID 158565410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).