[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate

C20H18ClN3O3S — CID 2650572

IUPAC[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3ccc(Cl)nc3)cs2)c1
InChIInChI=1S/C20H18ClN3O3S/c1-12-3-4-13(2)16(7-12)24-18(25)8-19-23-15(11-28-19)10-27-20(26)14-5-6-17(21)22-9-14/h3-7,9,11H,8,10H2,1-2H3,(H,24,25)
InChIKeyOBMJSKHUFRVSRK-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.35
Rot. Bonds6

About [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate (PubChem CID 2650572) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate
PubChem CID2650572
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3ccc(Cl)nc3)cs2)c1
InChIInChI=1S/C20H18ClN3O3S/c1-12-3-4-13(2)16(7-12)24-18(25)8-19-23-15(11-28-19)10-27-20(26)14-5-6-17(21)22-9-14/h3-7,9,11H,8,10H2,1-2H3,(H,24,25)
InChIKeyOBMJSKHUFRVSRK-UHFFFAOYSA-N
XLogP4.35
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423439
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 2650639
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 167873534
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate
CID 55703829
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 55423443
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4787016
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 55506981
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320535
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 41029966
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 4780773
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 42984799
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55927892

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate (CID 2650572) is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate is Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3ccc(Cl)nc3)cs2)c1.
What is the InChIKey of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate?
The InChIKey is OBMJSKHUFRVSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-12-3-4-13(2)16(7-12)24-18(25)8-19-23-15(11-28-19)10-27-20(26)14-5-6-17(21)22-9-14/h3-7,9,11H,8,10H2,1-2H3,(H,24,25).
What are the key properties of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate?
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate has a molecular weight of 415.90 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2650572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).