2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride

C13H15ClN4O3S — CID 165042251

IUPAC2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride
SMILESCC(C)(NC(=O)C[n+]1ccc(-c2ncns2)cc1)C(=O)O.[Cl-]
InChIInChI=1S/C13H14N4O3S.ClH/c1-13(2,12(19)20)16-10(18)7-17-5-3-9(4-6-17)11-14-8-15-21-11;/h3-6,8H,7H2,1-2H3,(H-,16,18,19,20);1H
InChIKeyNXGWHKCTZBVKDV-UHFFFAOYSA-N
MW342.81 g/mol
LogP-2.52
Rot. Bonds5

About 2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride

2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride (PubChem CID 165042251) has the molecular formula C13H15ClN4O3S and a molecular weight of 342.81 g/mol. Its IUPAC name is 2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride.

Molecular Properties

Compound Name2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride
PubChem CID165042251
Molecular FormulaC13H15ClN4O3S
Molecular Weight342.81 g/mol
Exact Mass342.06
IUPAC Name2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride
SMILESCC(C)(NC(=O)C[n+]1ccc(-c2ncns2)cc1)C(=O)O.[Cl-]
InChIInChI=1S/C13H14N4O3S.ClH/c1-13(2,12(19)20)16-10(18)7-17-5-3-9(4-6-17)11-14-8-15-21-11;/h3-6,8H,7H2,1-2H3,(H-,16,18,19,20);1H
InChIKeyNXGWHKCTZBVKDV-UHFFFAOYSA-N
XLogP-2.52
TPSA96.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 5-2.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride with MolForge

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

Launch Full Analysis

Related Compounds

3-methyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazole-5-carboxamide
CID 71807152
2,2,2-Trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
CID 154673699
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
CID 154673700
3-[3-Fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid
CID 154673798
Methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
CID 154673799
3-[4-(3-Amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
CID 154673808
2-[4-(1,2,4-Thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate
CID 165050335
2,2,2-Trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
CID 165053662
3-[4-(3-Amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 165100820
[5-[2-(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)ethenyl]-3-pyridinyl]carbamic acid
CID 69563105
3-[4-(1,2,4-Thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid
CID 154673670
2-[4-(3-Methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid
CID 154673680

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride?
The IUPAC name of 2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride (CID 165042251) is 2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride.
What is the SMILES notation for 2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride?
The canonical SMILES for 2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride is CC(C)(NC(=O)C[n+]1ccc(-c2ncns2)cc1)C(=O)O.[Cl-].
What is the InChIKey of 2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride?
The InChIKey is NXGWHKCTZBVKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S.ClH/c1-13(2,12(19)20)16-10(18)7-17-5-3-9(4-6-17)11-14-8-15-21-11;/h3-6,8H,7H2,1-2H3,(H-,16,18,19,20);1H.
What are the key properties of 2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride?
2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride has a molecular weight of 342.81 g/mol, XLogP of -2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetyl]amino]propanoic acid chloride is sourced from PubChem (CID 165042251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).