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

C14H22N2O3S — CID 63833751

IUPAC4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CC(C)C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-8(14(3,4)5)6-10(17)15-7-11-16-9(2)12(20-11)13(18)19/h8H,6-7H2,1-5H3,(H,15,17)(H,18,19)
InChIKeyZSBWTIDATROSJD-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.84
Rot. Bonds5

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

4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 63833751) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID63833751
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CC(C)C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-8(14(3,4)5)6-10(17)15-7-11-16-9(2)12(20-11)13(18)19/h8H,6-7H2,1-5H3,(H,15,17)(H,18,19)
InChIKeyZSBWTIDATROSJD-UHFFFAOYSA-N
XLogP2.84
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 83142565
2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81079720
2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64677668
2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63627979
2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65291094
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63630344
2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55248602
2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114418644
2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83019638
2-[[[2-(cyclopentylamino)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629010
2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114943629

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid (CID 63833751) is 4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)CC(C)C(C)(C)C)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZSBWTIDATROSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-8(14(3,4)5)6-10(17)15-7-11-16-9(2)12(20-11)13(18)19/h8H,6-7H2,1-5H3,(H,15,17)(H,18,19).
What are the key properties of 4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 298.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63833751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).