N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide

C20H26N4O5S — CID 2536186

About N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide

N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 2536186) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide
• PubChem CID: 2536186
• Molecular Formula: C20H26N4O5S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.16
• IUPAC Name: N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)cc(OC)c1OC
• InChI: InChI=1S/C20H26N4O5S/c1-10(2)15(18(26)22-20-24-23-19(30-20)11-6-7-11)21-17(25)12-8-13(27-3)16(29-5)14(9-12)28-4/h8-11,15H,6-7H2,1-5H3,(H,21,25)(H,22,24,26)/t15-/m0/s1
• InChIKey: QQAJHHPRHZKVNL-HNNXBMFYSA-N
• XLogP: 2.83
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide (CID 2536186) is N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)cc(OC)c1OC.

What is the InChIKey of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide?

The InChIKey is QQAJHHPRHZKVNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-10(2)15(18(26)22-20-24-23-19(30-20)11-6-7-11)21-17(25)12-8-13(27-3)16(29-5)14(9-12)28-4/h8-11,15H,6-7H2,1-5H3,(H,21,25)(H,22,24,26)/t15-/m0/s1.

What are the key properties of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide?

N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 434.52 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 2536186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).