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

C15H21N4OS2+ — CID 7549331

IUPACN,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline
SMILESCc1nnc(SC[C@@H]2C[NH2+][C@@H](c3ccc(N(C)C)cc3)O2)s1
InChIInChI=1S/C15H20N4OS2/c1-10-17-18-15(22-10)21-9-13-8-16-14(20-13)11-4-6-12(7-5-11)19(2)3/h4-7,13-14,16H,8-9H2,1-3H3/p+1/t13-,14+/m0/s1
InChIKeyLFOKXYMPEYACHJ-UONOGXRCSA-O
MW337.49 g/mol
LogP1.67
Rot. Bonds5

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

N,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline (PubChem CID 7549331) has the molecular formula C15H21N4OS2+ and a molecular weight of 337.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline
PubChem CID7549331
Molecular FormulaC15H21N4OS2+
Molecular Weight337.49 g/mol
Exact Mass337.12
IUPAC NameN,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline
SMILESCc1nnc(SC[C@@H]2C[NH2+][C@@H](c3ccc(N(C)C)cc3)O2)s1
InChIInChI=1S/C15H20N4OS2/c1-10-17-18-15(22-10)21-9-13-8-16-14(20-13)11-4-6-12(7-5-11)19(2)3/h4-7,13-14,16H,8-9H2,1-3H3/p+1/t13-,14+/m0/s1
InChIKeyLFOKXYMPEYACHJ-UONOGXRCSA-O
XLogP1.67
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline (CID 7549331) is N,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-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-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline is Cc1nnc(SC[C@@H]2C[NH2+][C@@H](c3ccc(N(C)C)cc3)O2)s1.
What is the InChIKey of N,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline?
The InChIKey is LFOKXYMPEYACHJ-UONOGXRCSA-O. The full InChI is InChI=1S/C15H20N4OS2/c1-10-17-18-15(22-10)21-9-13-8-16-14(20-13)11-4-6-12(7-5-11)19(2)3/h4-7,13-14,16H,8-9H2,1-3H3/p+1/t13-,14+/m0/s1.
What are the key properties of N,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline?
N,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline has a molecular weight of 337.49 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline is sourced from PubChem (CID 7549331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).