6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid

C22H24N4O3S — CID 142197510

IUPAC6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid
SMILESCCC=C(Nc1ccc(C(=O)O)cn1)c1cc(N)cc(OCCc2scnc2C)c1
InChIInChI=1S/C22H24N4O3S/c1-3-4-19(26-21-6-5-15(12-24-21)22(27)28)16-9-17(23)11-18(10-16)29-8-7-20-14(2)25-13-30-20/h4-6,9-13H,3,7-8,23H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyAATBJHGMVDZWSB-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.61
Rot. Bonds9

About 6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid

6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid (PubChem CID 142197510) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid
PubChem CID142197510
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid
SMILESCCC=C(Nc1ccc(C(=O)O)cn1)c1cc(N)cc(OCCc2scnc2C)c1
InChIInChI=1S/C22H24N4O3S/c1-3-4-19(26-21-6-5-15(12-24-21)22(27)28)16-9-17(23)11-18(10-16)29-8-7-20-14(2)25-13-30-20/h4-6,9-13H,3,7-8,23H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyAATBJHGMVDZWSB-UHFFFAOYSA-N
XLogP4.61
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 59735803
6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 55035291
4-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoic acid
CID 55035243
methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate
CID 115935655
2-chloro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide
CID 62948313
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-ethoxy-3-methylbenzoate
CID 86939183
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
3-[(2-methylphenyl)methoxy]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-N-pyrazin-2-ylbenzamide
CID 59735778
6-[[2-(4-methylphenoxy)acetyl]amino]pyridine-3-carboxylic acid
CID 61319402
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-pyridazin-6-one
CID 103240603
2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3-thiazol-5-amine
CID 102769344
N-(5-amino-2-methylphenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]acetamide
CID 29036846

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid (CID 142197510) is 6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid is CCC=C(Nc1ccc(C(=O)O)cn1)c1cc(N)cc(OCCc2scnc2C)c1.
What is the InChIKey of 6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid?
The InChIKey is AATBJHGMVDZWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-3-4-19(26-21-6-5-15(12-24-21)22(27)28)16-9-17(23)11-18(10-16)29-8-7-20-14(2)25-13-30-20/h4-6,9-13H,3,7-8,23H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid?
6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid has a molecular weight of 424.53 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 142197510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).