2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid

C15H19N3O2S — CID 50982721

IUPAC2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid
SMILESCC(C)c1nc(CN(C)Cc2ncccc2C(=O)O)cs1
InChIInChI=1S/C15H19N3O2S/c1-10(2)14-17-11(9-21-14)7-18(3)8-13-12(15(19)20)5-4-6-16-13/h4-6,9-10H,7-8H2,1-3H3,(H,19,20)
InChIKeyZSTJBSQBWOZJIO-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.99
Rot. Bonds6

About 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid

2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 50982721) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid
PubChem CID50982721
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid
SMILESCC(C)c1nc(CN(C)Cc2ncccc2C(=O)O)cs1
InChIInChI=1S/C15H19N3O2S/c1-10(2)14-17-11(9-21-14)7-18(3)8-13-12(15(19)20)5-4-6-16-13/h4-6,9-10H,7-8H2,1-3H3,(H,19,20)
InChIKeyZSTJBSQBWOZJIO-UHFFFAOYSA-N
XLogP2.99
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid (CID 50982721) is 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid is CC(C)c1nc(CN(C)Cc2ncccc2C(=O)O)cs1.
What is the InChIKey of 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is ZSTJBSQBWOZJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10(2)14-17-11(9-21-14)7-18(3)8-13-12(15(19)20)5-4-6-16-13/h4-6,9-10H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 50982721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).