2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H15N3O3S — CID 114411740

IUPAC2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)N2CC=CCC2)sc1C(=O)O
InChIInChI=1S/C12H15N3O3S/c1-8-10(11(16)17)19-9(14-8)7-13-12(18)15-5-3-2-4-6-15/h2-3H,4-7H2,1H3,(H,13,18)(H,16,17)
InChIKeyBYSYTFIGHHRCDD-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.62
Rot. Bonds3

About 2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114411740) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID114411740
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)N2CC=CCC2)sc1C(=O)O
InChIInChI=1S/C12H15N3O3S/c1-8-10(11(16)17)19-9(14-8)7-13-12(18)15-5-3-2-4-6-15/h2-3H,4-7H2,1H3,(H,13,18)(H,16,17)
InChIKeyBYSYTFIGHHRCDD-UHFFFAOYSA-N
XLogP1.62
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629705
4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630024
2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629859
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
2-[4-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 114411536
4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63629709
2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83019638
2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63627979
4-methyl-2-[[(3-methylthiophene-2-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628129
2-[[(4-hydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629996
2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65019067
2-[[[2-(cyclopentylamino)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629010

Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 114411740) is 2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)N2CC=CCC2)sc1C(=O)O.
What is the InChIKey of 2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is BYSYTFIGHHRCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8-10(11(16)17)19-9(14-8)7-13-12(18)15-5-3-2-4-6-15/h2-3H,4-7H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114411740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).