N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide

C23H34N4O3S — CID 98396041

About N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide

N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide (PubChem CID 98396041) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
• PubChem CID: 98396041
• Molecular Formula: C23H34N4O3S
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.24
• IUPAC Name: N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
• SMILES: CCCCCCCC(=O)N[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)[C@H](C)CC
• InChI: InChI=1S/C23H34N4O3S/c1-5-7-8-9-10-11-19(28)24-20(16(3)6-2)21(29)25-23-27-26-22(31-23)17-12-14-18(30-4)15-13-17/h12-16,20H,5-11H2,1-4H3,(H,24,28)(H,25,27,29)/t16-,20+/m1/s1
• InChIKey: VMKWGLNLSUTWAM-UZLBHIALSA-N
• XLogP: 5.04
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide?

The IUPAC name of N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide (CID 98396041) is N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide.

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

The canonical SMILES for N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide is CCCCCCCC(=O)N[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)[C@H](C)CC.

What is the InChIKey of N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide?

The InChIKey is VMKWGLNLSUTWAM-UZLBHIALSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-5-7-8-9-10-11-19(28)24-20(16(3)6-2)21(29)25-23-27-26-22(31-23)17-12-14-18(30-4)15-13-17/h12-16,20H,5-11H2,1-4H3,(H,24,28)(H,25,27,29)/t16-,20+/m1/s1.

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

N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide has a molecular weight of 446.62 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide is sourced from PubChem (CID 98396041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).