2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid

C16H21N3O2S — CID 94971044

IUPAC2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
SMILESCCCCN(CC)Cc1nc(-c2cccnc2)c(C(=O)O)s1
InChIInChI=1S/C16H21N3O2S/c1-3-5-9-19(4-2)11-13-18-14(15(22-13)16(20)21)12-7-6-8-17-10-12/h6-8,10H,3-5,9,11H2,1-2H3,(H,20,21)
InChIKeyQJUAUYKLXBXKTI-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.53
Rot. Bonds8

About 2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid

2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 94971044) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
PubChem CID94971044
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
SMILESCCCCN(CC)Cc1nc(-c2cccnc2)c(C(=O)O)s1
InChIInChI=1S/C16H21N3O2S/c1-3-5-9-19(4-2)11-13-18-14(15(22-13)16(20)21)12-7-6-8-17-10-12/h6-8,10H,3-5,9,11H2,1-2H3,(H,20,21)
InChIKeyQJUAUYKLXBXKTI-UHFFFAOYSA-N
XLogP3.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 82227655
2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 94971054
2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 82227238
4-phenyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 79015048
4-phenyl-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 73012806
2-ethyl-5-phenyl-4-pyridin-3-yl-1,3-thiazole
CID 22993797
2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227413
4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
CID 82227339
2-(2-chlorophenyl)-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 94970678
4-(3-methylphenyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226923
4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 94970742
N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid
CID 175275478

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid (CID 94971044) is 2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid is CCCCN(CC)Cc1nc(-c2cccnc2)c(C(=O)O)s1.
What is the InChIKey of 2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QJUAUYKLXBXKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-5-9-19(4-2)11-13-18-14(15(22-13)16(20)21)12-7-6-8-17-10-12/h6-8,10H,3-5,9,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid?
2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94971044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).