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

C14H16N6O4S — CID 166325954

IUPAC2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CNC(=O)C1CC1)NCc1cn(Cc2nc(C(=O)O)cs2)nn1
InChIInChI=1S/C14H16N6O4S/c21-11(4-16-13(22)8-1-2-8)15-3-9-5-20(19-18-9)6-12-17-10(7-25-12)14(23)24/h5,7-8H,1-4,6H2,(H,15,21)(H,16,22)(H,23,24)
InChIKeyQWOLZHILLRUOSB-UHFFFAOYSA-N
MW364.39 g/mol
LogP-0.38
Rot. Bonds8

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

2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166325954) has the molecular formula C14H16N6O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID166325954
Molecular FormulaC14H16N6O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CNC(=O)C1CC1)NCc1cn(Cc2nc(C(=O)O)cs2)nn1
InChIInChI=1S/C14H16N6O4S/c21-11(4-16-13(22)8-1-2-8)15-3-9-5-20(19-18-9)6-12-17-10(7-25-12)14(23)24/h5,7-8H,1-4,6H2,(H,15,21)(H,16,22)(H,23,24)
InChIKeyQWOLZHILLRUOSB-UHFFFAOYSA-N
XLogP-0.38
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 166325954) is 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is O=C(CNC(=O)C1CC1)NCc1cn(Cc2nc(C(=O)O)cs2)nn1.
What is the InChIKey of 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QWOLZHILLRUOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4S/c21-11(4-16-13(22)8-1-2-8)15-3-9-5-20(19-18-9)6-12-17-10(7-25-12)14(23)24/h5,7-8H,1-4,6H2,(H,15,21)(H,16,22)(H,23,24).
What are the key properties of 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 364.39 g/mol, XLogP of -0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[2-(cyclopropanecarbonylamino)acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166325954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).