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

C19H23N5O6S — CID 3173461

IUPACethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1
InChIInChI=1S/C19H23N5O6S/c1-3-29-12-7-5-11(6-8-12)24(10-13(25)22-9-14(26)30-4-2)19(28)17-15(20)16(18(21)27)23-31-17/h5-8H,3-4,9-10,20H2,1-2H3,(H2,21,27)(H,22,25)
InChIKeyAYUZHXFWZXMPOF-UHFFFAOYSA-N
MW449.49 g/mol
LogP0.55
Rot. Bonds10

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

ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate (PubChem CID 3173461) has the molecular formula C19H23N5O6S and a molecular weight of 449.49 g/mol. Its IUPAC name is ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate
PubChem CID3173461
Molecular FormulaC19H23N5O6S
Molecular Weight449.49 g/mol
Exact Mass449.14
IUPAC Nameethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1
InChIInChI=1S/C19H23N5O6S/c1-3-29-12-7-5-11(6-8-12)24(10-13(25)22-9-14(26)30-4-2)19(28)17-15(20)16(18(21)27)23-31-17/h5-8H,3-4,9-10,20H2,1-2H3,(H2,21,27)(H,22,25)
InChIKeyAYUZHXFWZXMPOF-UHFFFAOYSA-N
XLogP0.55
TPSA166.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173490
4-amino-5-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3783425
4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3172438
4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188747
4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40620243
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-(cyclopentylamino)-1-oxopropan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3174299
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40629305
4-amino-5-N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40582523
4-amino-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40629344
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
CID 3185385
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3752101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate (CID 3173461) is ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate is CCOC(=O)CNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1.
What is the InChIKey of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate?
The InChIKey is AYUZHXFWZXMPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O6S/c1-3-29-12-7-5-11(6-8-12)24(10-13(25)22-9-14(26)30-4-2)19(28)17-15(20)16(18(21)27)23-31-17/h5-8H,3-4,9-10,20H2,1-2H3,(H2,21,27)(H,22,25).
What are the key properties of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate?
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate has a molecular weight of 449.49 g/mol, XLogP of 0.55, 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)-4-ethoxyanilino)acetyl]amino]acetate is sourced from PubChem (CID 3173461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).