2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

C13H16N6O5S2 — CID 166326013

IUPAC2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)CC(=O)NC(c1cn(Cc2nc(C(=O)O)cs2)nn1)C1CC1
InChIInChI=1S/C13H16N6O5S2/c14-26(23,24)6-10(20)16-12(7-1-2-7)8-3-19(18-17-8)4-11-15-9(5-25-11)13(21)22/h3,5,7,12H,1-2,4,6H2,(H,16,20)(H,21,22)(H2,14,23,24)
InChIKeyRUCWJRRAZIELPK-UHFFFAOYSA-N
MW400.44 g/mol
LogP-0.66
Rot. Bonds8

About 2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166326013) has the molecular formula C13H16N6O5S2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID166326013
Molecular FormulaC13H16N6O5S2
Molecular Weight400.44 g/mol
Exact Mass400.06
IUPAC Name2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)CC(=O)NC(c1cn(Cc2nc(C(=O)O)cs2)nn1)C1CC1
InChIInChI=1S/C13H16N6O5S2/c14-26(23,24)6-10(20)16-12(7-1-2-7)8-3-19(18-17-8)4-11-15-9(5-25-11)13(21)22/h3,5,7,12H,1-2,4,6H2,(H,16,20)(H,21,22)(H2,14,23,24)
InChIKeyRUCWJRRAZIELPK-UHFFFAOYSA-N
XLogP-0.66
TPSA170.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 166326013) is 2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)CC(=O)NC(c1cn(Cc2nc(C(=O)O)cs2)nn1)C1CC1.
What is the InChIKey of 2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RUCWJRRAZIELPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O5S2/c14-26(23,24)6-10(20)16-12(7-1-2-7)8-3-19(18-17-8)4-11-15-9(5-25-11)13(21)22/h3,5,7,12H,1-2,4,6H2,(H,16,20)(H,21,22)(H2,14,23,24).
What are the key properties of 2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 400.44 g/mol, XLogP of -0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[cyclopropyl-[(2-sulfamoylacetyl)amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166326013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).