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

C12H17N3O4S — CID 102962114

IUPAC2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CCN(C(=O)NCc2nc(C(=O)O)cs2)CC1O
InChIInChI=1S/C12H17N3O4S/c1-7-2-3-15(5-9(7)16)12(19)13-4-10-14-8(6-20-10)11(17)18/h6-7,9,16H,2-5H2,1H3,(H,13,19)(H,17,18)
InChIKeyCHMQQIDLZZCAQY-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.75
Rot. Bonds3

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

2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 102962114) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID102962114
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CCN(C(=O)NCc2nc(C(=O)O)cs2)CC1O
InChIInChI=1S/C12H17N3O4S/c1-7-2-3-15(5-9(7)16)12(19)13-4-10-14-8(6-20-10)11(17)18/h6-7,9,16H,2-5H2,1H3,(H,13,19)(H,17,18)
InChIKeyCHMQQIDLZZCAQY-UHFFFAOYSA-N
XLogP0.75
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3-hydroxypyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379596
2-[[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102962679
2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115965885
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
2-[[(4-ethylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380157
2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380661
2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379791
2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380362
2-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380513
2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380568
2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 115560786
2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 102962114) is 2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CC1CCN(C(=O)NCc2nc(C(=O)O)cs2)CC1O.
What is the InChIKey of 2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CHMQQIDLZZCAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7-2-3-15(5-9(7)16)12(19)13-4-10-14-8(6-20-10)11(17)18/h6-7,9,16H,2-5H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 102962114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).