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

C25H42N10O2S2 — CID 56953998

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

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide (PubChem CID 56953998) has the molecular formula C25H42N10O2S2 and a molecular weight of 578.81 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide.

Molecular Properties

• Compound Name: N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide
• PubChem CID: 56953998
• Molecular Formula: C25H42N10O2S2
• Molecular Weight: 578.81 g/mol
• Exact Mass: 578.29
• IUPAC Name: N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide
• SMILES: Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C
• InChI: InChI=1S/C25H42N10O2S2/c1-16-18(38-24(28)32-16)10-8-14-30-22(26)34-20(36)12-6-4-3-5-7-13-21(37)35-23(27)31-15-9-11-19-17(2)33-25(29)39-19/h3-15H2,1-2H3,(H2,28,32)(H2,29,33)(H3,26,30,34,36)(H3,27,31,35,37)
• InChIKey: FVDUUTISXASABV-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 212.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.81
LogP ≤ 5	2.54
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]nonanediamide?

The IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide (CID 56953998) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide.

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

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

The InChIKey is FVDUUTISXASABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N10O2S2/c1-16-18(38-24(28)32-16)10-8-14-30-22(26)34-20(36)12-6-4-3-5-7-13-21(37)35-23(27)31-15-9-11-19-17(2)33-25(29)39-19/h3-15H2,1-2H3,(H2,28,32)(H2,29,33)(H3,26,30,34,36)(H3,27,31,35,37).

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

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide has a molecular weight of 578.81 g/mol, XLogP of 2.54, 16 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]nonanediamide is sourced from PubChem (CID 56953998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).