ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate

C25H28N6O5S — CID 3185385

IUPACethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
InChIInChI=1S/C25H28N6O5S/c1-4-36-18(32)14-28-24(34)21(15-10-12-16(13-11-15)30(2)3)31(17-8-6-5-7-9-17)25(35)22-19(26)20(23(27)33)29-37-22/h5-13,21H,4,14,26H2,1-3H3,(H2,27,33)(H,28,34)
InChIKeyJGDQNNBRQYOWQD-UHFFFAOYSA-N
MW524.60 g/mol
LogP1.96
Rot. Bonds10

About ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate

ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate (PubChem CID 3185385) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
PubChem CID3185385
Molecular FormulaC25H28N6O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC Nameethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
InChIInChI=1S/C25H28N6O5S/c1-4-36-18(32)14-28-24(34)21(15-10-12-16(13-11-15)30(2)3)31(17-8-6-5-7-9-17)25(35)22-19(26)20(23(27)33)29-37-22/h5-13,21H,4,14,26H2,1-3H3,(H2,27,33)(H,28,34)
InChIKeyJGDQNNBRQYOWQD-UHFFFAOYSA-N
XLogP1.96
TPSA160.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
CID 3185399
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 40624270
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3189040
4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185575
4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185568
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177430
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 40648862
4-amino-5-N-[(1R)-1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40598890
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 40624346
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 40587172
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177437
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methoxyanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177441

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate (CID 3185385) is ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)C(c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1.
What is the InChIKey of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate?
The InChIKey is JGDQNNBRQYOWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-4-36-18(32)14-28-24(34)21(15-10-12-16(13-11-15)30(2)3)31(17-8-6-5-7-9-17)25(35)22-19(26)20(23(27)33)29-37-22/h5-13,21H,4,14,26H2,1-3H3,(H2,27,33)(H,28,34).
What are the key properties of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate?
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate has a molecular weight of 524.60 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate is sourced from PubChem (CID 3185385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).