(2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate

C20H21N3O3S2 — CID 55430327

IUPAC(2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate
SMILESCc1ccc(-c2csc(NCCCC(=O)OCC(=O)Nc3ccccc3)n2)s1
InChIInChI=1S/C20H21N3O3S2/c1-14-9-10-17(28-14)16-13-27-20(23-16)21-11-5-8-19(25)26-12-18(24)22-15-6-3-2-4-7-15/h2-4,6-7,9-10,13H,5,8,11-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyHRVKVKFDNNFXKK-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.55
Rot. Bonds9

About (2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate

(2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate (PubChem CID 55430327) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate
PubChem CID55430327
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name(2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate
SMILESCc1ccc(-c2csc(NCCCC(=O)OCC(=O)Nc3ccccc3)n2)s1
InChIInChI=1S/C20H21N3O3S2/c1-14-9-10-17(28-14)16-13-27-20(23-16)21-11-5-8-19(25)26-12-18(24)22-15-6-3-2-4-7-15/h2-4,6-7,9-10,13H,5,8,11-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyHRVKVKFDNNFXKK-UHFFFAOYSA-N
XLogP4.55
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide
CID 51328878
N-benzyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-amine
CID 72720135
7-amino-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]heptanamide;hydrochloride
CID 119689440
(2-anilino-2-oxoethyl) 5-methylthiophene-2-carboxylate
CID 2503022
2-(4-acetamidophenyl)-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide
CID 42008793
[2-(4-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957336
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
2,2-dimethyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]propanamide
CID 112771339
methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate
CID 17396535
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-anilino-5-oxopentanoate
CID 17259133
(2-anilino-2-oxoethyl) 3-(2-methylphenoxy)propanoate
CID 9115075
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate
CID 2629045

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate?
The IUPAC name of (2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate (CID 55430327) is (2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate is Cc1ccc(-c2csc(NCCCC(=O)OCC(=O)Nc3ccccc3)n2)s1.
What is the InChIKey of (2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate?
The InChIKey is HRVKVKFDNNFXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-14-9-10-17(28-14)16-13-27-20(23-16)21-11-5-8-19(25)26-12-18(24)22-15-6-3-2-4-7-15/h2-4,6-7,9-10,13H,5,8,11-12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of (2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate?
(2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate has a molecular weight of 415.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 4-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]butanoate is sourced from PubChem (CID 55430327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).