N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline

C19H22N5OS2+ — CID 7228669

About N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline

N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline (PubChem CID 7228669) has the molecular formula C19H22N5OS2+ and a molecular weight of 400.55 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline
• PubChem CID: 7228669
• Molecular Formula: C19H22N5OS2+
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.13
• IUPAC Name: N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline
• SMILES: CN(C)c1ccc([C@H]2[NH2+]C[C@H](CSc3nnc(-c4ccncc4)s3)O2)cc1
• InChI: InChI=1S/C19H21N5OS2/c1-24(2)15-5-3-13(4-6-15)17-21-11-16(25-17)12-26-19-23-22-18(27-19)14-7-9-20-10-8-14/h3-10,16-17,21H,11-12H2,1-2H3/p+1/t16-,17+/m1/s1
• InChIKey: OOBBGTAAIFPBQM-SJORKVTESA-O
• XLogP: 2.42
• TPSA: 67.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline?

The IUPAC name of N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline (CID 7228669) is N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline.

What is the SMILES notation for N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline?

The canonical SMILES for N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline is CN(C)c1ccc([C@H]2[NH2+]C[C@H](CSc3nnc(-c4ccncc4)s3)O2)cc1.

What is the InChIKey of N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline?

The InChIKey is OOBBGTAAIFPBQM-SJORKVTESA-O. The full InChI is InChI=1S/C19H21N5OS2/c1-24(2)15-5-3-13(4-6-15)17-21-11-16(25-17)12-26-19-23-22-18(27-19)14-7-9-20-10-8-14/h3-10,16-17,21H,11-12H2,1-2H3/p+1/t16-,17+/m1/s1.

What are the key properties of N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline?

N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline has a molecular weight of 400.55 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline is sourced from PubChem (CID 7228669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).