4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid

C15H24N2O3S — CID 107509406

IUPAC4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCCC1CCCN(c2nc(COC)c(C(=O)O)s2)CC1
InChIInChI=1S/C15H24N2O3S/c1-3-5-11-6-4-8-17(9-7-11)15-16-12(10-20-2)13(21-15)14(18)19/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyZNZACQPHDCYPJR-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.39
Rot. Bonds6

About 4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid

4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 107509406) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID107509406
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCCC1CCCN(c2nc(COC)c(C(=O)O)s2)CC1
InChIInChI=1S/C15H24N2O3S/c1-3-5-11-6-4-8-17(9-7-11)15-16-12(10-20-2)13(21-15)14(18)19/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyZNZACQPHDCYPJR-UHFFFAOYSA-N
XLogP3.39
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methoxymethyl)-2-[3-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 107509470
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509303
2-(4,4-diethylpiperidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509379
2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509382
5-acetyl-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697493
2-(2,6-dimethylmorpholin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509221
4-(methoxymethyl)-2-(2-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 107509219
2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509431
4-(methoxymethyl)-2-(2-methylthiomorpholin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 107509450
[4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazol-5-yl]methanol
CID 80692314
2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114238469
4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80687435

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid (CID 107509406) is 4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid is CCCC1CCCN(c2nc(COC)c(C(=O)O)s2)CC1.
What is the InChIKey of 4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZNZACQPHDCYPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-3-5-11-6-4-8-17(9-7-11)15-16-12(10-20-2)13(21-15)14(18)19/h11H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid?
4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 312.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107509406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).