6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid

C18H24N4O2S — CID 122053303

IUPAC6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCC(C)(C)c1nc(CN2CCN(c3cccc(C(=O)O)n3)CC2)cs1
InChIInChI=1S/C18H24N4O2S/c1-18(2,3)17-19-13(12-25-17)11-21-7-9-22(10-8-21)15-6-4-5-14(20-15)16(23)24/h4-6,12H,7-11H2,1-3H3,(H,23,24)
InChIKeyRCDYBDDPUPWFMQ-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.86
Rot. Bonds4

About 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 122053303) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID122053303
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCC(C)(C)c1nc(CN2CCN(c3cccc(C(=O)O)n3)CC2)cs1
InChIInChI=1S/C18H24N4O2S/c1-18(2,3)17-19-13(12-25-17)11-21-7-9-22(10-8-21)15-6-4-5-14(20-15)16(23)24/h4-6,12H,7-11H2,1-3H3,(H,23,24)
InChIKeyRCDYBDDPUPWFMQ-UHFFFAOYSA-N
XLogP2.86
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 122053303) is 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid is CC(C)(C)c1nc(CN2CCN(c3cccc(C(=O)O)n3)CC2)cs1.
What is the InChIKey of 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is RCDYBDDPUPWFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-18(2,3)17-19-13(12-25-17)11-21-7-9-22(10-8-21)15-6-4-5-14(20-15)16(23)24/h4-6,12H,7-11H2,1-3H3,(H,23,24).
What are the key properties of 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 360.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122053303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).