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

C16H21N3O2S — CID 94971054

IUPAC2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESCCCN(CCC)Cc1nc(-c2ccncc2)c(C(=O)O)s1
InChIInChI=1S/C16H21N3O2S/c1-3-9-19(10-4-2)11-13-18-14(15(22-13)16(20)21)12-5-7-17-8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyOAPRDXZNVHGVKD-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.53
Rot. Bonds8

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

2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 94971054) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
PubChem CID94971054
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESCCCN(CCC)Cc1nc(-c2ccncc2)c(C(=O)O)s1
InChIInChI=1S/C16H21N3O2S/c1-3-9-19(10-4-2)11-13-18-14(15(22-13)16(20)21)12-5-7-17-8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyOAPRDXZNVHGVKD-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-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 94971044
4-phenyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 79015048
2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82227419
4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid
CID 82227656
2-ethyl-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82226862
2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159949
2-ethyl-4-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95478146
2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 82227655
2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227422
2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227413
2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227401
4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
CID 82227339

Frequently Asked Questions

What is the IUPAC name of 2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid (CID 94971054) is 2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid is CCCN(CCC)Cc1nc(-c2ccncc2)c(C(=O)O)s1.
What is the InChIKey of 2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is OAPRDXZNVHGVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-9-19(10-4-2)11-13-18-14(15(22-13)16(20)21)12-5-7-17-8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid?
2-[(dipropylamino)methyl]-4-pyridin-4-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-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94971054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).