5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine

C29H41N9S5 — CID 159401525

About 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine

5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine (PubChem CID 159401525) has the molecular formula C29H41N9S5 and a molecular weight of 676.05 g/mol. Its IUPAC name is 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine.

Molecular Properties

• Compound Name: 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine
• PubChem CID: 159401525
• Molecular Formula: C29H41N9S5
• Molecular Weight: 676.05 g/mol
• Exact Mass: 675.21
• IUPAC Name: 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine
• SMILES: CCc1cnc(C)s1.Cc1ncc(CN)s1.Cc1ncc(CN2CN(Cc3cnc(C)s3)CN(Cc3cnc(C)s3)C2)s1
• InChI: InChI=1S/C18H24N6S3.C6H9NS.C5H8N2S/c1-13-19-4-16(25-13)7-22-10-23(8-17-5-20-14(2)26-17)12-24(11-22)9-18-6-21-15(3)27-18;1-3-6-4-7-5(2)8-6;1-4-7-3-5(2-6)8-4/h4-6H,7-12H2,1-3H3;4H,3H2,1-2H3;3H,2,6H2,1H3
• InChIKey: LNKAMXVHVLZGKQ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 100.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.05
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine?

The IUPAC name of 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine (CID 159401525) is 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine.

What is the SMILES notation for 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine?

The canonical SMILES for 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine is CCc1cnc(C)s1.Cc1ncc(CN)s1.Cc1ncc(CN2CN(Cc3cnc(C)s3)CN(Cc3cnc(C)s3)C2)s1.

What is the InChIKey of 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine?

The InChIKey is LNKAMXVHVLZGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6S3.C6H9NS.C5H8N2S/c1-13-19-4-16(25-13)7-22-10-23(8-17-5-20-14(2)26-17)12-24(11-22)9-18-6-21-15(3)27-18;1-3-6-4-7-5(2)8-6;1-4-7-3-5(2-6)8-4/h4-6H,7-12H2,1-3H3;4H,3H2,1-2H3;3H,2,6H2,1H3.

What are the key properties of 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine?

5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine has a molecular weight of 676.05 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole;5-ethyl-2-methyl-1,3-thiazole;(2-methyl-1,3-thiazol-5-yl)methanamine is sourced from PubChem (CID 159401525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).