2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide

C21H29N5O4S — CID 5001245

About 2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide

2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (PubChem CID 5001245) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: 2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
• PubChem CID: 5001245
• Molecular Formula: C21H29N5O4S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.19
• IUPAC Name: 2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
• SMILES: CCC(C)C(NC(=O)CCCCCN)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C21H29N5O4S/c1-3-13(2)18(23-17(27)7-5-4-6-10-22)19(28)24-21-26-25-20(31-21)14-8-9-15-16(11-14)30-12-29-15/h8-9,11,13,18H,3-7,10,12,22H2,1-2H3,(H,23,27)(H,24,26,28)
• InChIKey: YZXDJUVBOBMWAL-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 128.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?

The IUPAC name of 2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (CID 5001245) is 2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.

What is the SMILES notation for 2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?

The canonical SMILES for 2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is CCC(C)C(NC(=O)CCCCCN)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1.

What is the InChIKey of 2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?

The InChIKey is YZXDJUVBOBMWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-3-13(2)18(23-17(27)7-5-4-6-10-22)19(28)24-21-26-25-20(31-21)14-8-9-15-16(11-14)30-12-29-15/h8-9,11,13,18H,3-7,10,12,22H2,1-2H3,(H,23,27)(H,24,26,28).

What are the key properties of 2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?

2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide has a molecular weight of 447.56 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is sourced from PubChem (CID 5001245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).