1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid

C9H11N5O2S — CID 107498453

IUPAC1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCc1nnc(NCCn2cnc(C(=O)O)c2)s1
InChIInChI=1S/C9H11N5O2S/c1-6-12-13-9(17-6)10-2-3-14-4-7(8(15)16)11-5-14/h4-5H,2-3H2,1H3,(H,10,13)(H,15,16)
InChIKeyLKAVNLSZWHXFTO-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.85
Rot. Bonds5

About 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107498453) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107498453
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCc1nnc(NCCn2cnc(C(=O)O)c2)s1
InChIInChI=1S/C9H11N5O2S/c1-6-12-13-9(17-6)10-2-3-14-4-7(8(15)16)11-5-14/h4-5H,2-3H2,1H3,(H,10,13)(H,15,16)
InChIKeyLKAVNLSZWHXFTO-UHFFFAOYSA-N
XLogP0.85
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498313
1-[2-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107499092
1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid
CID 107498833
1-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496353
1-[2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498571
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid
CID 106717156
1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107498296
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496776

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid (CID 107498453) is 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid is Cc1nnc(NCCn2cnc(C(=O)O)c2)s1.
What is the InChIKey of 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is LKAVNLSZWHXFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-6-12-13-9(17-6)10-2-3-14-4-7(8(15)16)11-5-14/h4-5H,2-3H2,1H3,(H,10,13)(H,15,16).
What are the key properties of 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 253.29 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).