[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate

C17H15N3O2S — CID 7378421

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
SMILESCc1ccc(Nc2nc(COC(=O)c3ccncc3)cs2)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-2-4-14(5-3-12)19-17-20-15(11-23-17)10-22-16(21)13-6-8-18-9-7-13/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyBHVOYDHXNWOIJZ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.95
Rot. Bonds5

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate (PubChem CID 7378421) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
PubChem CID7378421
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
SMILESCc1ccc(Nc2nc(COC(=O)c3ccncc3)cs2)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-2-4-14(5-3-12)19-17-20-15(11-23-17)10-22-16(21)13-6-8-18-9-7-13/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyBHVOYDHXNWOIJZ-UHFFFAOYSA-N
XLogP3.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate
CID 7175653
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7866099
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500497
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
(2-anilino-1,3-thiazol-4-yl)methyl pyridine-3-carboxylate
CID 2097661
cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7669692
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7891393
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 16509106

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate (CID 7378421) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate is Cc1ccc(Nc2nc(COC(=O)c3ccncc3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate?
The InChIKey is BHVOYDHXNWOIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-2-4-14(5-3-12)19-17-20-15(11-23-17)10-22-16(21)13-6-8-18-9-7-13/h2-9,11H,10H2,1H3,(H,19,20).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate is sourced from PubChem (CID 7378421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).