4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

C18H21N5O3S2 — CID 9292596

About 4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 9292596) has the molecular formula C18H21N5O3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
• PubChem CID: 9292596
• Molecular Formula: C18H21N5O3S2
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.11
• IUPAC Name: 4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
• SMILES: C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)N1CC(=O)Nc2ccccc21
• InChI: InChI=1S/C18H21N5O3S2/c1-11(16(25)23-10-15(24)20-13-6-2-3-7-14(13)23)27-18-22-21-17(28-18)19-9-12-5-4-8-26-12/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,19,21)(H,20,24)/t11-,12-/m0/s1
• InChIKey: DOFMWCWFZQKQLD-RYUDHWBXSA-N
• XLogP: 2.59
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 9292596) is 4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.

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

The canonical SMILES for 4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)N1CC(=O)Nc2ccccc21.

What is the InChIKey of 4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?

The InChIKey is DOFMWCWFZQKQLD-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H21N5O3S2/c1-11(16(25)23-10-15(24)20-13-6-2-3-7-14(13)23)27-18-22-21-17(28-18)19-9-12-5-4-8-26-12/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,19,21)(H,20,24)/t11-,12-/m0/s1.

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

4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 419.53 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 9292596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).