N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide

C28H48N10O2S2 — CID 56954002

About N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide (PubChem CID 56954002) has the molecular formula C28H48N10O2S2 and a molecular weight of 620.89 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide.

Molecular Properties

• Compound Name: N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide
• PubChem CID: 56954002
• Molecular Formula: C28H48N10O2S2
• Molecular Weight: 620.89 g/mol
• Exact Mass: 620.34
• IUPAC Name: N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide
• SMILES: Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C
• InChI: InChI=1S/C28H48N10O2S2/c1-19-21(41-27(31)35-19)13-11-17-33-25(29)37-23(39)15-9-7-5-3-4-6-8-10-16-24(40)38-26(30)34-18-12-14-22-20(2)36-28(32)42-22/h3-18H2,1-2H3,(H2,31,35)(H2,32,36)(H3,29,33,37,39)(H3,30,34,38,40)
• InChIKey: SXTZAGJEUUYPRC-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 212.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.89
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide?

The IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide (CID 56954002) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide.

What is the SMILES notation for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide?

The canonical SMILES for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C.

What is the InChIKey of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide?

The InChIKey is SXTZAGJEUUYPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N10O2S2/c1-19-21(41-27(31)35-19)13-11-17-33-25(29)37-23(39)15-9-7-5-3-4-6-8-10-16-24(40)38-26(30)34-18-12-14-22-20(2)36-28(32)42-22/h3-18H2,1-2H3,(H2,31,35)(H2,32,36)(H3,29,33,37,39)(H3,30,34,38,40).

What are the key properties of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide?

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide has a molecular weight of 620.89 g/mol, XLogP of 3.71, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide is sourced from PubChem (CID 56954002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).