4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid

C14H23N3O2S — CID 79313038

IUPAC4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N(C)CC2CCCN2CC)sc1C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-4-11-12(13(18)19)20-14(15-11)16(3)9-10-7-6-8-17(10)5-2/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyNLAUMBLWGKZVOU-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.32
Rot. Bonds6

About 4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid

4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 79313038) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID79313038
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N(C)CC2CCCN2CC)sc1C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-4-11-12(13(18)19)20-14(15-11)16(3)9-10-7-6-8-17(10)5-2/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyNLAUMBLWGKZVOU-UHFFFAOYSA-N
XLogP2.32
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79396847
4-ethyl-2-[methyl(oxan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765122
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62888931
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-oxazole-4-carboxylic acid
CID 113377335
5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697867
3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyrazine-2-carboxylic acid
CID 79312721
5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carboxylic acid
CID 114919785
4-amino-2-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 116668742
4,6-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-1,3,5-triazin-2-amine
CID 79315342
2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 63726540
4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
CID 63026381
4-ethyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-2-amine
CID 79311640

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid (CID 79313038) is 4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid is CCc1nc(N(C)CC2CCCN2CC)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NLAUMBLWGKZVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-4-11-12(13(18)19)20-14(15-11)16(3)9-10-7-6-8-17(10)5-2/h10H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79313038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).