N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide

C19H22N6O2S — CID 4037183

About N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide

N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 4037183) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide
• PubChem CID: 4037183
• Molecular Formula: C19H22N6O2S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.15
• IUPAC Name: N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide
• SMILES: CCCCC(=O)Nc1nnc(CC(=O)NN=Cc2c(C)[nH]c3ccccc23)s1
• InChI: InChI=1S/C19H22N6O2S/c1-3-4-9-16(26)22-19-25-24-18(28-19)10-17(27)23-20-11-14-12(2)21-15-8-6-5-7-13(14)15/h5-8,11,21H,3-4,9-10H2,1-2H3,(H,23,27)(H,22,25,26)
• InChIKey: OQRJWXKEQZGIIC-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 112.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide?

The IUPAC name of N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide (CID 4037183) is N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide.

What is the SMILES notation for N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide?

The canonical SMILES for N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide is CCCCC(=O)Nc1nnc(CC(=O)NN=Cc2c(C)[nH]c3ccccc23)s1.

What is the InChIKey of N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide?

The InChIKey is OQRJWXKEQZGIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-3-4-9-16(26)22-19-25-24-18(28-19)10-17(27)23-20-11-14-12(2)21-15-8-6-5-7-13(14)15/h5-8,11,21H,3-4,9-10H2,1-2H3,(H,23,27)(H,22,25,26).

What are the key properties of N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide?

N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 398.49 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 4037183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).