5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine

C14H22N4OS2 — CID 103379335

About 5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine

5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine (PubChem CID 103379335) has the molecular formula C14H22N4OS2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine.

Molecular Properties

• Compound Name: 5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
• PubChem CID: 103379335
• Molecular Formula: C14H22N4OS2
• Molecular Weight: 326.49 g/mol
• Exact Mass: 326.12
• IUPAC Name: 5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
• SMILES: Cc1nc(-c2c(N)nsc2NCCOCCC(C)C)cs1
• InChI: InChI=1S/C14H22N4OS2/c1-9(2)4-6-19-7-5-16-14-12(13(15)18-21-14)11-8-20-10(3)17-11/h8-9,16H,4-7H2,1-3H3,(H2,15,18)
• InChIKey: ATIUSHHPNDLWQD-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 73.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.49
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine?

The IUPAC name of 5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine (CID 103379335) is 5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine.

What is the SMILES notation for 5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine?

The canonical SMILES for 5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine is Cc1nc(-c2c(N)nsc2NCCOCCC(C)C)cs1.

What is the InChIKey of 5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine?

The InChIKey is ATIUSHHPNDLWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS2/c1-9(2)4-6-19-7-5-16-14-12(13(15)18-21-14)11-8-20-10(3)17-11/h8-9,16H,4-7H2,1-3H3,(H2,15,18).

What are the key properties of 5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine?

5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine has a molecular weight of 326.49 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103379335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).