5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid

C18H18N6O2S — CID 15979633

IUPAC5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIInChI=1S/C18H18N6O2S/c25-17(26)13-7-12(9-20-10-13)15-11-22-18(27-15)23-16-8-14(1-2-21-16)24-5-3-19-4-6-24/h1-2,7-11,19H,3-6H2,(H,25,26)(H,21,22,23)
InChIKeyXBOYDJMJOONFFV-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.45
Rot. Bonds5

About 5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid

5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid (PubChem CID 15979633) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
PubChem CID15979633
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIInChI=1S/C18H18N6O2S/c25-17(26)13-7-12(9-20-10-13)15-11-22-18(27-15)23-16-8-14(1-2-21-16)24-5-3-19-4-6-24/h1-2,7-11,19H,3-6H2,(H,25,26)(H,21,22,23)
InChIKeyXBOYDJMJOONFFV-UHFFFAOYSA-N
XLogP2.45
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid (CID 15979633) is 5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1.
What is the InChIKey of 5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
The InChIKey is XBOYDJMJOONFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c25-17(26)13-7-12(9-20-10-13)15-11-22-18(27-15)23-16-8-14(1-2-21-16)24-5-3-19-4-6-24/h1-2,7-11,19H,3-6H2,(H,25,26)(H,21,22,23).
What are the key properties of 5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid has a molecular weight of 382.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 15979633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).