[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate

C22H22N2O4S — CID 24631415

IUPAC[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCc2csc(CC(=O)NCc3ccccc3)n2)ccc1C
InChIInChI=1S/C22H22N2O4S/c1-15-8-9-17(10-19(15)27-2)22(26)28-13-18-14-29-21(24-18)11-20(25)23-12-16-6-4-3-5-7-16/h3-10,14H,11-13H2,1-2H3,(H,23,25)
InChIKeyXJFDKZLHQBSSHI-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.68
Rot. Bonds8

About [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate

[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate (PubChem CID 24631415) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate
PubChem CID24631415
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCc2csc(CC(=O)NCc3ccccc3)n2)ccc1C
InChIInChI=1S/C22H22N2O4S/c1-15-8-9-17(10-19(15)27-2)22(26)28-13-18-14-29-21(24-18)11-20(25)23-12-16-6-4-3-5-7-16/h3-10,14H,11-13H2,1-2H3,(H,23,25)
InChIKeyXJFDKZLHQBSSHI-UHFFFAOYSA-N
XLogP3.68
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 30823588
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 24631245
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
ethyl 2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazole-4-carboxylate
CID 99816625
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 24631235
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 30394126
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate
CID 33256257
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4787016
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 30824099
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076

Frequently Asked Questions

What is the IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate?
The IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate (CID 24631415) is [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate.
What is the SMILES notation for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate?
The canonical SMILES for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate is COc1cc(C(=O)OCc2csc(CC(=O)NCc3ccccc3)n2)ccc1C.
What is the InChIKey of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate?
The InChIKey is XJFDKZLHQBSSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-15-8-9-17(10-19(15)27-2)22(26)28-13-18-14-29-21(24-18)11-20(25)23-12-16-6-4-3-5-7-16/h3-10,14H,11-13H2,1-2H3,(H,23,25).
What are the key properties of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate?
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate has a molecular weight of 410.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate is sourced from PubChem (CID 24631415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).