2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C15H22N2O3S — CID 65019067

IUPAC2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)C2CCCCCCC2)sc1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-10-13(15(19)20)21-12(17-10)9-16-14(18)11-7-5-3-2-4-6-8-11/h11H,2-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyHHLXMZZUCZIYGP-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.13
Rot. Bonds4

About 2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 65019067) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID65019067
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)C2CCCCCCC2)sc1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-10-13(15(19)20)21-12(17-10)9-16-14(18)11-7-5-3-2-4-6-8-11/h11H,2-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyHHLXMZZUCZIYGP-UHFFFAOYSA-N
XLogP3.13
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[(2-methylpiperidine-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 106740056
4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 104901151
4-methyl-2-[[(6-oxopiperidine-3-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 83192699
2-[[[2-(cyclopentylamino)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629010
2-[(cyclohexylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629344
4-methyl-2-[[(2-methylcyclohexyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629357
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630024
2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628686
4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629705
4-methyl-2-[[[2-(oxolan-2-yl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 65157384
2-[[(4-ethylpiperidine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114429032

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 65019067) is 2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)C2CCCCCCC2)sc1C(=O)O.
What is the InChIKey of 2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HHLXMZZUCZIYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-13(15(19)20)21-12(17-10)9-16-14(18)11-7-5-3-2-4-6-8-11/h11H,2-9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 65019067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).