2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

C14H23N3O3S — CID 107509382

IUPAC2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCN(CC)C1CCN(c2nc(COC)c(C(=O)O)s2)C1
InChIInChI=1S/C14H23N3O3S/c1-4-16(5-2)10-6-7-17(8-10)14-15-11(9-20-3)12(21-14)13(18)19/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyLQEIKBSABCYLSD-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.91
Rot. Bonds7

About 2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 107509382) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID107509382
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCN(CC)C1CCN(c2nc(COC)c(C(=O)O)s2)C1
InChIInChI=1S/C14H23N3O3S/c1-4-16(5-2)10-6-7-17(8-10)14-15-11(9-20-3)12(21-14)13(18)19/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyLQEIKBSABCYLSD-UHFFFAOYSA-N
XLogP1.91
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
4-(methoxymethyl)-2-(2-methylthiomorpholin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 107509450
2-(2,6-dimethylmorpholin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509221
2-[3-(dimethylamino)pyrrolidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 63514095
4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid
CID 107509406
2-(4,4-diethylpiperidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509379
2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509431
[2-[3-(diethylamino)pyrrolidin-1-yl]-4-ethyl-1,3-thiazol-5-yl]methanol
CID 63520639
4-(methoxymethyl)-2-(2-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 107509219
methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 80571323
1-[5-(ethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-N,N-dimethylpyrrolidin-3-amine
CID 107510353

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 107509382) is 2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is CCN(CC)C1CCN(c2nc(COC)c(C(=O)O)s2)C1.
What is the InChIKey of 2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is LQEIKBSABCYLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-16(5-2)10-6-7-17(8-10)14-15-11(9-20-3)12(21-14)13(18)19/h10H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107509382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).