[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate

C21H21N3O3S2 — CID 55427711

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccsc2)sc1C(=O)OCC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H21N3O3S2/c1-14-19(29-20(22-14)15-8-11-28-13-15)21(26)27-12-18(25)23-16-4-6-17(7-5-16)24-9-2-3-10-24/h4-8,11,13H,2-3,9-10,12H2,1H3,(H,23,25)
InChIKeyQXNOSZFRCYSIEO-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.58
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (PubChem CID 55427711) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
PubChem CID55427711
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccsc2)sc1C(=O)OCC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H21N3O3S2/c1-14-19(29-20(22-14)15-8-11-28-13-15)21(26)27-12-18(25)23-16-4-6-17(7-5-16)24-9-2-3-10-24/h4-8,11,13H,2-3,9-10,12H2,1H3,(H,23,25)
InChIKeyQXNOSZFRCYSIEO-UHFFFAOYSA-N
XLogP4.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427685
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660666
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 33117147
[2-(4-fluoroanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721000
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7594118
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660116
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427714
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 27747033
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 33116359
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 7835801
4-methyl-N-phenyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 8871070

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (CID 55427711) is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccsc2)sc1C(=O)OCC(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The InChIKey is QXNOSZFRCYSIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-14-19(29-20(22-14)15-8-11-28-13-15)21(26)27-12-18(25)23-16-4-6-17(7-5-16)24-9-2-3-10-24/h4-8,11,13H,2-3,9-10,12H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55427711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).