[1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate

C25H28N2O5S — CID 4831038

IUPAC[1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)Nc2nc(-c3ccc(CC)cc3)cs2)cc1OCC
InChIInChI=1S/C25H28N2O5S/c1-5-17-8-10-18(11-9-17)20-15-33-25(26-20)27-23(28)16(4)32-24(29)19-12-13-21(30-6-2)22(14-19)31-7-3/h8-16H,5-7H2,1-4H3,(H,26,27,28)
InChIKeyHYJYKGWCPPXEIV-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.35
Rot. Bonds10

About [1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate

[1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate (PubChem CID 4831038) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is [1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
PubChem CID4831038
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name[1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)Nc2nc(-c3ccc(CC)cc3)cs2)cc1OCC
InChIInChI=1S/C25H28N2O5S/c1-5-17-8-10-18(11-9-17)20-15-33-25(26-20)27-23(28)16(4)32-24(29)19-12-13-21(30-6-2)22(14-19)31-7-3/h8-16H,5-7H2,1-4H3,(H,26,27,28)
InChIKeyHYJYKGWCPPXEIV-UHFFFAOYSA-N
XLogP5.35
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4,5-Trimethoxy-N-(2-methoxyethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173542
N1-(1,3-benzothiazol-2-yl)-2-{2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)-1-propenyl]phenoxy}acetamide
CID 60148068
[1-Oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] furan-2-carboxylate
CID 16279122
Ethyl 2-(3,4,5-trimethoxybenzamido)thiazole-4-carboxylate
CID 1359240
Ethyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 2327631
3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 2469116
3-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 5191473
[4-(2-Amino-4-thiazolyl)phenyl](3,4,5-trimethoxyphenyl)methanone
CID 46929639
[2-Oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2342817
[2-[[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] furan-2-carboxylate
CID 2413699
[2-Oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate
CID 2427692
4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-2-thiazolyl]benzamide
CID 2471579

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The IUPAC name of [1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate (CID 4831038) is [1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate.
What is the SMILES notation for [1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The canonical SMILES for [1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OC(C)C(=O)Nc2nc(-c3ccc(CC)cc3)cs2)cc1OCC.
What is the InChIKey of [1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The InChIKey is HYJYKGWCPPXEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-5-17-8-10-18(11-9-17)20-15-33-25(26-20)27-23(28)16(4)32-24(29)19-12-13-21(30-6-2)22(14-19)31-7-3/h8-16H,5-7H2,1-4H3,(H,26,27,28).
What are the key properties of [1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
[1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate has a molecular weight of 468.58 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate is sourced from PubChem (CID 4831038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).