O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate

C20H23N5O3S3 — CID 11352030

About O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 11352030) has the molecular formula C20H23N5O3S3 and a molecular weight of 477.64 g/mol. Its IUPAC name is O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

• Compound Name: O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate
• PubChem CID: 11352030
• Molecular Formula: C20H23N5O3S3
• Molecular Weight: 477.64 g/mol
• Exact Mass: 477.10
• IUPAC Name: O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate
• SMILES: COC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4cccs4)CC3)nc2)C(=O)O1
• InChI: InChI=1S/C20H23N5O3S3/c1-27-19(30)22-12-15-13-25(20(26)28-15)14-4-5-17(21-11-14)23-6-8-24(9-7-23)18(29)16-3-2-10-31-16/h2-5,10-11,15H,6-9,12-13H2,1H3,(H,22,30)/t15-/m0/s1
• InChIKey: CFHFPPIUCFYMBM-HNNXBMFYSA-N
• XLogP: 2.49
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.64
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The IUPAC name of O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 11352030) is O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate.

What is the SMILES notation for O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The canonical SMILES for O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate is COC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4cccs4)CC3)nc2)C(=O)O1.

What is the InChIKey of O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The InChIKey is CFHFPPIUCFYMBM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O3S3/c1-27-19(30)22-12-15-13-25(20(26)28-15)14-4-5-17(21-11-14)23-6-8-24(9-7-23)18(29)16-3-2-10-31-16/h2-5,10-11,15H,6-9,12-13H2,1H3,(H,22,30)/t15-/m0/s1.

What are the key properties of O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate?

O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 477.64 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 11352030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).