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

C21H34N4O5S3 — CID 160964993

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

2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate (PubChem CID 160964993) has the molecular formula C21H34N4O5S3 and a molecular weight of 518.73 g/mol. Its IUPAC name is 2-[2-[7-amino-5-(2-hydroxyethoxy)-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-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate
• PubChem CID: 160964993
• Molecular Formula: C21H34N4O5S3
• Molecular Weight: 518.73 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate
• SMILES: C.C.NC(=O)CC1CN=C(c2cc3cc(OCCO)cc(N)c3[nH]2)S1.O.O.Sc1cccs1
• InChI: InChI=1S/C15H18N4O3S.C4H4S2.2CH4.2H2O/c16-11-5-9(22-2-1-20)3-8-4-12(19-14(8)11)15-18-7-10(23-15)6-13(17)21;5-4-2-1-3-6-4;;;;/h3-5,10,19-20H,1-2,6-7,16H2,(H2,17,21);1-3,5H;2*1H4;2*1H2
• InChIKey: ODWSCMQYADJTAO-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 189.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.73
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxyethoxy)-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-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate (CID 160964993) is 2-[2-[7-amino-5-(2-hydroxyethoxy)-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-hydroxyethoxy)-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-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate is C.C.NC(=O)CC1CN=C(c2cc3cc(OCCO)cc(N)c3[nH]2)S1.O.O.Sc1cccs1.

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

The InChIKey is ODWSCMQYADJTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S.C4H4S2.2CH4.2H2O/c16-11-5-9(22-2-1-20)3-8-4-12(19-14(8)11)15-18-7-10(23-15)6-13(17)21;5-4-2-1-3-6-4;;;;/h3-5,10,19-20H,1-2,6-7,16H2,(H2,17,21);1-3,5H;2*1H4;2*1H2.

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

2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate has a molecular weight of 518.73 g/mol, XLogP of 2.52, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide;methane;thiophene-2-thiol;dihydrate is sourced from PubChem (CID 160964993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).