5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide

C30H40N6OS — CID 42737587

About 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide

5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide (PubChem CID 42737587) has the molecular formula C30H40N6OS and a molecular weight of 532.76 g/mol. Its IUPAC name is 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide
• PubChem CID: 42737587
• Molecular Formula: C30H40N6OS
• Molecular Weight: 532.76 g/mol
• Exact Mass: 532.30
• IUPAC Name: 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide
• SMILES: CCN(CC)CCCC(C)NC(=O)CCCCSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
• InChI: InChI=1S/C30H40N6OS/c1-4-35(5-2)20-13-14-23(3)31-27(37)19-11-12-21-38-30-32-29-28(33-34-30)25-17-9-10-18-26(25)36(29)22-24-15-7-6-8-16-24/h6-10,15-18,23H,4-5,11-14,19-22H2,1-3H3,(H,31,37)
• InChIKey: UOKGBAKEHMWDNZ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.76
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
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-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide?

The IUPAC name of 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide (CID 42737587) is 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide.

What is the SMILES notation for 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide?

The canonical SMILES for 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide is CCN(CC)CCCC(C)NC(=O)CCCCSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1.

What is the InChIKey of 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide?

The InChIKey is UOKGBAKEHMWDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6OS/c1-4-35(5-2)20-13-14-23(3)31-27(37)19-11-12-21-38-30-32-29-28(33-34-30)25-17-9-10-18-26(25)36(29)22-24-15-7-6-8-16-24/h6-10,15-18,23H,4-5,11-14,19-22H2,1-3H3,(H,31,37).

What are the key properties of 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide?

5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide has a molecular weight of 532.76 g/mol, XLogP of 5.92, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide is sourced from PubChem (CID 42737587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).