N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide

C24H36N4O3S — CID 4285184

About N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide

N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide (PubChem CID 4285184) has the molecular formula C24H36N4O3S and a molecular weight of 460.64 g/mol. Its IUPAC name is N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide
• PubChem CID: 4285184
• Molecular Formula: C24H36N4O3S
• Molecular Weight: 460.64 g/mol
• Exact Mass: 460.25
• IUPAC Name: N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide
• SMILES: CCCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2ccc(OC)cc2)s1)C(C)CC
• InChI: InChI=1S/C24H36N4O3S/c1-5-7-8-9-10-11-22(30)28(18(3)6-2)17-16-21(29)25-24-27-26-23(32-24)19-12-14-20(31-4)15-13-19/h12-15,18H,5-11,16-17H2,1-4H3,(H,25,27,29)
• InChIKey: PTZKPVHPEZTVOP-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide?

The IUPAC name of N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide (CID 4285184) is N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide.

What is the SMILES notation for N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide?

The canonical SMILES for N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide is CCCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2ccc(OC)cc2)s1)C(C)CC.

What is the InChIKey of N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide?

The InChIKey is PTZKPVHPEZTVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3S/c1-5-7-8-9-10-11-22(30)28(18(3)6-2)17-16-21(29)25-24-27-26-23(32-24)19-12-14-20(31-4)15-13-19/h12-15,18H,5-11,16-17H2,1-4H3,(H,25,27,29).

What are the key properties of N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide?

N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide has a molecular weight of 460.64 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide is sourced from PubChem (CID 4285184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).