5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C17H22N4O4S — CID 92868008

About 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92868008) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92868008
• Molecular Formula: C17H22N4O4S
• Molecular Weight: 378.45 g/mol
• Exact Mass: 378.14
• IUPAC Name: 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC[C@H](C)NC(=O)COCc1nnc(C(=O)Nc2ccc(OC)cc2)s1
• InChI: InChI=1S/C17H22N4O4S/c1-4-11(2)18-14(22)9-25-10-15-20-21-17(26-15)16(23)19-12-5-7-13(24-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,18,22)(H,19,23)/t11-/m0/s1
• InChIKey: LYAKGIHNJZBYED-NSHDSACASA-N
• XLogP: 2.23
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.45
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 92868008) is 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is CC[C@H](C)NC(=O)COCc1nnc(C(=O)Nc2ccc(OC)cc2)s1.

What is the InChIKey of 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is LYAKGIHNJZBYED-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-4-11(2)18-14(22)9-25-10-15-20-21-17(26-15)16(23)19-12-5-7-13(24-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,18,22)(H,19,23)/t11-/m0/s1.

What are the key properties of 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92868008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).