(2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide

C23H26N4O2S2 — CID 41111447

About (2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide

(2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide (PubChem CID 41111447) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
• PubChem CID: 41111447
• Molecular Formula: C23H26N4O2S2
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.15
• IUPAC Name: (2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
• SMILES: Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(NC[C@@H]3CCCO3)s2)c2ccccc2)c1
• InChI: InChI=1S/C23H26N4O2S2/c1-15-10-11-16(2)19(13-15)25-21(28)20(17-7-4-3-5-8-17)30-23-27-26-22(31-23)24-14-18-9-6-12-29-18/h3-5,7-8,10-11,13,18,20H,6,9,12,14H2,1-2H3,(H,24,26)(H,25,28)/t18-,20-/m0/s1
• InChIKey: VCIJIZIJQHQAMA-ICSRJNTNSA-N
• XLogP: 5.22
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?

The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide (CID 41111447) is (2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide.

What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?

The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide is Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(NC[C@@H]3CCCO3)s2)c2ccccc2)c1.

What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?

The InChIKey is VCIJIZIJQHQAMA-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c1-15-10-11-16(2)19(13-15)25-21(28)20(17-7-4-3-5-8-17)30-23-27-26-22(31-23)24-14-18-9-6-12-29-18/h3-5,7-8,10-11,13,18,20H,6,9,12,14H2,1-2H3,(H,24,26)(H,25,28)/t18-,20-/m0/s1.

What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?

(2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 454.62 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 41111447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).