[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C26H29N3O5S — CID 55305941

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)NC(C(=O)OCc2csc(N(C(C)=O)c3ccccc3)n2)C(C)C)cc1
InChIInChI=1S/C26H29N3O5S/c1-5-33-22-13-11-19(12-14-22)24(31)28-23(17(2)3)25(32)34-15-20-16-35-26(27-20)29(18(4)30)21-9-7-6-8-10-21/h6-14,16-17,23H,5,15H2,1-4H3,(H,28,31)
InChIKeyWUNZFLUUALEFPO-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.72
Rot. Bonds10

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55305941) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55305941
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)NC(C(=O)OCc2csc(N(C(C)=O)c3ccccc3)n2)C(C)C)cc1
InChIInChI=1S/C26H29N3O5S/c1-5-33-22-13-11-19(12-14-22)24(31)28-23(17(2)3)25(32)34-15-20-16-35-26(27-20)29(18(4)30)21-9-7-6-8-10-21/h6-14,16-17,23H,5,15H2,1-4H3,(H,28,31)
InChIKeyWUNZFLUUALEFPO-UHFFFAOYSA-N
XLogP4.72
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55936404
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092682
N-[4-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8694972
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772074
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324725
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55937071
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 55305941) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)NC(C(=O)OCc2csc(N(C(C)=O)c3ccccc3)n2)C(C)C)cc1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is WUNZFLUUALEFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-5-33-22-13-11-19(12-14-22)24(31)28-23(17(2)3)25(32)34-15-20-16-35-26(27-20)29(18(4)30)21-9-7-6-8-10-21/h6-14,16-17,23H,5,15H2,1-4H3,(H,28,31).
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 495.60 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55305941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).