4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride

C17H16ClN3O3S — CID 86634756

IUPAC4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride
SMILESCc1csc(Nc2cc(Oc3cc(C(=O)O)ccc3C)ccn2)n1.Cl
InChIInChI=1S/C17H15N3O3S.ClH/c1-10-3-4-12(16(21)22)7-14(10)23-13-5-6-18-15(8-13)20-17-19-11(2)9-24-17;/h3-9H,1-2H3,(H,21,22)(H,18,19,20);1H
InChIKeyXDTJHZWPGWLGEC-UHFFFAOYSA-N
MW377.85 g/mol
LogP4.81
Rot. Bonds5

About 4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride

4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride (PubChem CID 86634756) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is 4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride
PubChem CID86634756
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride
SMILESCc1csc(Nc2cc(Oc3cc(C(=O)O)ccc3C)ccn2)n1.Cl
InChIInChI=1S/C17H15N3O3S.ClH/c1-10-3-4-12(16(21)22)7-14(10)23-13-5-6-18-15(8-13)20-17-19-11(2)9-24-17;/h3-9H,1-2H3,(H,21,22)(H,18,19,20);1H
InChIKeyXDTJHZWPGWLGEC-UHFFFAOYSA-N
XLogP4.81
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride with MolForge

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Related Compounds

4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 86634753
4-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 60702604
4-methyl-N-[4-(3-phenylmethoxyphenoxy)-2-pyridinyl]-1,3-thiazol-2-amine
CID 24826501
4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid
CID 87430296
4-methyl-N-(4-piperidin-4-yloxy-2-pyridinyl)-1,3-thiazol-2-amine
CID 24826060
4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
CID 62960017
3-methoxy-4-methyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17425685
2-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325098
3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid
CID 107672806
4-methyl-3-thieno[3,2-c]pyridin-4-yloxybenzoic acid
CID 61396222
4-methyl-3-(3-methylpyrazin-2-yl)oxybenzoic acid
CID 83063808
4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid
CID 24764897

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride?
The IUPAC name of 4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride (CID 86634756) is 4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride.
What is the SMILES notation for 4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride?
The canonical SMILES for 4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride is Cc1csc(Nc2cc(Oc3cc(C(=O)O)ccc3C)ccn2)n1.Cl.
What is the InChIKey of 4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride?
The InChIKey is XDTJHZWPGWLGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S.ClH/c1-10-3-4-12(16(21)22)7-14(10)23-13-5-6-18-15(8-13)20-17-19-11(2)9-24-17;/h3-9H,1-2H3,(H,21,22)(H,18,19,20);1H.
What are the key properties of 4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride?
4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride has a molecular weight of 377.85 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride is sourced from PubChem (CID 86634756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).