1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid

C12H15N3O4S — CID 115445121

IUPAC1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCC(=O)Nc1nc(C(=O)NCC2(C(=O)O)CCC2)cs1
InChIInChI=1S/C12H15N3O4S/c1-7(16)14-11-15-8(5-20-11)9(17)13-6-12(10(18)19)3-2-4-12/h5H,2-4,6H2,1H3,(H,13,17)(H,18,19)(H,14,15,16)
InChIKeyHMODSJHXPLOFFG-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.09
Rot. Bonds5

About 1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445121) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445121
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCC(=O)Nc1nc(C(=O)NCC2(C(=O)O)CCC2)cs1
InChIInChI=1S/C12H15N3O4S/c1-7(16)14-11-15-8(5-20-11)9(17)13-6-12(10(18)19)3-2-4-12/h5H,2-4,6H2,1H3,(H,13,17)(H,18,19)(H,14,15,16)
InChIKeyHMODSJHXPLOFFG-UHFFFAOYSA-N
XLogP1.09
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433669
1-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312244
4-[[(2-amino-1,3-thiazole-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439957
2-acetamido-N-(2-methylprop-2-enyl)-1,3-thiazole-4-carboxamide
CID 114618458
2-acetamido-N-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 39162467
1-[[(5-methylpyrazine-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362499
5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 82009749
2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243283
1-[[(2-methyl-1,3-thiazole-5-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791308
2-acetamido-N-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 55024347
2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide
CID 87012099
2-acetamido-N-[(2R)-3-methyl-2-pyrrolidin-1-ylbutyl]-1,3-thiazole-4-carboxamide
CID 95158420

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 115445121) is 1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is CC(=O)Nc1nc(C(=O)NCC2(C(=O)O)CCC2)cs1.
What is the InChIKey of 1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is HMODSJHXPLOFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-7(16)14-11-15-8(5-20-11)9(17)13-6-12(10(18)19)3-2-4-12/h5H,2-4,6H2,1H3,(H,13,17)(H,18,19)(H,14,15,16).
What are the key properties of 1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-acetamido-1,3-thiazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).