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

C24H40N10O2S2 — CID 56953889

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

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide (PubChem CID 56953889) has the molecular formula C24H40N10O2S2 and a molecular weight of 564.79 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide.

Molecular Properties

• Compound Name: N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide
• PubChem CID: 56953889
• Molecular Formula: C24H40N10O2S2
• Molecular Weight: 564.79 g/mol
• Exact Mass: 564.28
• IUPAC Name: N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide
• SMILES: Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C
• InChI: InChI=1S/C24H40N10O2S2/c1-15-17(37-23(27)31-15)9-7-13-29-21(25)33-19(35)11-5-3-4-6-12-20(36)34-22(26)30-14-8-10-18-16(2)32-24(28)38-18/h3-14H2,1-2H3,(H2,27,31)(H2,28,32)(H3,25,29,33,35)(H3,26,30,34,36)
• InChIKey: SFWHKNCKBDIXLZ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 212.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.79
LogP ≤ 5	2.15
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]octanediamide?

The IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide (CID 56953889) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide.

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

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

The InChIKey is SFWHKNCKBDIXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N10O2S2/c1-15-17(37-23(27)31-15)9-7-13-29-21(25)33-19(35)11-5-3-4-6-12-20(36)34-22(26)30-14-8-10-18-16(2)32-24(28)38-18/h3-14H2,1-2H3,(H2,27,31)(H2,28,32)(H3,25,29,33,35)(H3,26,30,34,36).

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

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide has a molecular weight of 564.79 g/mol, XLogP of 2.15, 15 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]octanediamide is sourced from PubChem (CID 56953889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).