5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C17H22N4O2S2 — CID 92867992

About 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92867992) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92867992
• Molecular Formula: C17H22N4O2S2
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.12
• IUPAC Name: 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC[C@H](C)NC(=O)CSCc1nnc(C(=O)Nc2ccccc2C)s1
• InChI: InChI=1S/C17H22N4O2S2/c1-4-12(3)18-14(22)9-24-10-15-20-21-17(25-15)16(23)19-13-8-6-5-7-11(13)2/h5-8,12H,4,9-10H2,1-3H3,(H,18,22)(H,19,23)/t12-/m0/s1
• InChIKey: JOZJPOSZAXFBHG-LBPRGKRZSA-N
• XLogP: 3.25
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 92867992) is 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is CC[C@H](C)NC(=O)CSCc1nnc(C(=O)Nc2ccccc2C)s1.

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

The InChIKey is JOZJPOSZAXFBHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-4-12(3)18-14(22)9-24-10-15-20-21-17(25-15)16(23)19-13-8-6-5-7-11(13)2/h5-8,12H,4,9-10H2,1-3H3,(H,18,22)(H,19,23)/t12-/m0/s1.

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

5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 378.52 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92867992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).