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

C19H20N4O3S2 — CID 167873534

IUPAC[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3c(C)nsc3N)cs2)c1
InChIInChI=1S/C19H20N4O3S2/c1-10-4-5-11(2)14(6-10)22-15(24)7-16-21-13(9-27-16)8-26-19(25)17-12(3)23-28-18(17)20/h4-6,9H,7-8,20H2,1-3H3,(H,22,24)
InChIKeyFANGNQCVAKGCMH-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.65
Rot. Bonds6

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

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 167873534) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID167873534
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3c(C)nsc3N)cs2)c1
InChIInChI=1S/C19H20N4O3S2/c1-10-4-5-11(2)14(6-10)22-15(24)7-16-21-13(9-27-16)8-26-19(25)17-12(3)23-28-18(17)20/h4-6,9H,7-8,20H2,1-3H3,(H,22,24)
InChIKeyFANGNQCVAKGCMH-UHFFFAOYSA-N
XLogP3.65
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate
CID 2650572
[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 4-chloro-3-methylsulfonylbenzoate
CID 41423439
[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-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320535
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55927892
[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-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate
CID 7500956
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate
CID 55441592
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate (CID 167873534) is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate is Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3c(C)nsc3N)cs2)c1.
What is the InChIKey of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is FANGNQCVAKGCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-10-4-5-11(2)14(6-10)22-15(24)7-16-21-13(9-27-16)8-26-19(25)17-12(3)23-28-18(17)20/h4-6,9H,7-8,20H2,1-3H3,(H,22,24).
What are the key properties of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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 5-amino-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 167873534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).