2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C13H15N3O3S2 — CID 120527040

IUPAC2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(CCCC(=O)NCc2nc(C(=O)O)cs2)cs1
InChIInChI=1S/C13H15N3O3S2/c1-8-15-9(6-20-8)3-2-4-11(17)14-5-12-16-10(7-21-12)13(18)19/h6-7H,2-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyBQAAGLZNXRFUSV-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.25
Rot. Bonds7

About 2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 120527040) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID120527040
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(CCCC(=O)NCc2nc(C(=O)O)cs2)cs1
InChIInChI=1S/C13H15N3O3S2/c1-8-15-9(6-20-8)3-2-4-11(17)14-5-12-16-10(7-21-12)13(18)19/h6-7H,2-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyBQAAGLZNXRFUSV-UHFFFAOYSA-N
XLogP2.25
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847
5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-oxopentanoic acid
CID 61282819
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378711
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244829
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride
CID 119495976
2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245291
(2R)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 119369704
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid
CID 120530435

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 120527040) is 2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1nc(CCCC(=O)NCc2nc(C(=O)O)cs2)cs1.
What is the InChIKey of 2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BQAAGLZNXRFUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-8-15-9(6-20-8)3-2-4-11(17)14-5-12-16-10(7-21-12)13(18)19/h6-7H,2-5H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 325.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 120527040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).