ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate

C24H24FN5O5S — CID 3177430

IUPACethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1
InChIInChI=1S/C24H24FN5O5S/c1-3-35-17(31)12-28-23(33)20(14-7-9-15(25)10-8-14)30(16-6-4-5-13(2)11-16)24(34)21-18(26)19(22(27)32)29-36-21/h4-11,20H,3,12,26H2,1-2H3,(H2,27,32)(H,28,33)
InChIKeyNEPKPQCJYJTPFL-UHFFFAOYSA-N
MW513.55 g/mol
LogP2.34
Rot. Bonds9

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

ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate (PubChem CID 3177430) has the molecular formula C24H24FN5O5S and a molecular weight of 513.55 g/mol. Its IUPAC name is ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
PubChem CID3177430
Molecular FormulaC24H24FN5O5S
Molecular Weight513.55 g/mol
Exact Mass513.15
IUPAC Nameethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1
InChIInChI=1S/C24H24FN5O5S/c1-3-35-17(31)12-28-23(33)20(14-7-9-15(25)10-8-14)30(16-6-4-5-13(2)11-16)24(34)21-18(26)19(22(27)32)29-36-21/h4-11,20H,3,12,26H2,1-2H3,(H2,27,32)(H,28,33)
InChIKeyNEPKPQCJYJTPFL-UHFFFAOYSA-N
XLogP2.34
TPSA157.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 40624270
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]amino]acetate
CID 3185360
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-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methoxyanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177441
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
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
CID 3185385
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624380
4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185755
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178852
4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188834
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308581

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate (CID 3177430) is ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate is CCOC(=O)CNC(=O)C(c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1.
What is the InChIKey of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate?
The InChIKey is NEPKPQCJYJTPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O5S/c1-3-35-17(31)12-28-23(33)20(14-7-9-15(25)10-8-14)30(16-6-4-5-13(2)11-16)24(34)21-18(26)19(22(27)32)29-36-21/h4-11,20H,3,12,26H2,1-2H3,(H2,27,32)(H,28,33).
What are the key properties of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate?
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate has a molecular weight of 513.55 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate is sourced from PubChem (CID 3177430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).