2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid

C25H24N4O4S — CID 155601184

IUPAC2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN(CCO)Cc2cccc(-c3ncc(-c4ccc(CO)cc4)s3)n2)c1
InChIInChI=1S/C25H24N4O4S/c30-11-10-29(15-21-12-19(25(32)33)8-9-26-21)14-20-2-1-3-22(28-20)24-27-13-23(34-24)18-6-4-17(16-31)5-7-18/h1-9,12-13,30-31H,10-11,14-16H2,(H,32,33)
InChIKeyTYXMBDDZVXVXMO-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.45
Rot. Bonds10

About 2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid

2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid (PubChem CID 155601184) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid
PubChem CID155601184
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN(CCO)Cc2cccc(-c3ncc(-c4ccc(CO)cc4)s3)n2)c1
InChIInChI=1S/C25H24N4O4S/c30-11-10-29(15-21-12-19(25(32)33)8-9-26-21)14-20-2-1-3-22(28-20)24-27-13-23(34-24)18-6-4-17(16-31)5-7-18/h1-9,12-13,30-31H,10-11,14-16H2,(H,32,33)
InChIKeyTYXMBDDZVXVXMO-UHFFFAOYSA-N
XLogP3.45
TPSA119.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid (CID 155601184) is 2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CN(CCO)Cc2cccc(-c3ncc(-c4ccc(CO)cc4)s3)n2)c1.
What is the InChIKey of 2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is TYXMBDDZVXVXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c30-11-10-29(15-21-12-19(25(32)33)8-9-26-21)14-20-2-1-3-22(28-20)24-27-13-23(34-24)18-6-4-17(16-31)5-7-18/h1-9,12-13,30-31H,10-11,14-16H2,(H,32,33).
What are the key properties of 2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid?
2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 476.56 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxyethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 155601184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).