ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate

C19H23N3O3S — CID 166594187

IUPACethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate
SMILESCCOC(=O)CCN(C(=O)[C@@H]1CCCN1)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C19H23N3O3S/c1-2-25-17(23)9-12-22(19(24)16-4-3-10-20-16)15-7-5-14(6-8-15)18-21-11-13-26-18/h5-8,11,13,16,20H,2-4,9-10,12H2,1H3/t16-/m0/s1
InChIKeyWSSJKEZGKYZPII-INIZCTEOSA-N
MW373.48 g/mol
LogP2.85
Rot. Bonds7

About ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate

ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate (PubChem CID 166594187) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate
PubChem CID166594187
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Nameethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate
SMILESCCOC(=O)CCN(C(=O)[C@@H]1CCCN1)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C19H23N3O3S/c1-2-25-17(23)9-12-22(19(24)16-4-3-10-20-16)15-7-5-14(6-8-15)18-21-11-13-26-18/h5-8,11,13,16,20H,2-4,9-10,12H2,1H3/t16-/m0/s1
InChIKeyWSSJKEZGKYZPII-INIZCTEOSA-N
XLogP2.85
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 118174156
N-(4-{2-oxo-2-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}phenyl)acetamide
CID 122243076
1-(1-methyl-2,5-dioxopyrrol-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 137648730
N-methyl-2-oxo-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)anilino]ethyl]pyridine-3-carboxamide
CID 137659606
Ethyl 3-((4-(thiazol-2-yl)phenyl)amino)propanoate
CID 166594186
tert-butyl (S)-2-((3-ethoxy-3-oxopropyl)(4-(thiazol-2-yl)phenyl)carbamoyl)pyrrolidine-1-carboxylate
CID 166594188
(S)-3-(1-(tert-butoxycarbonyl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamido)propanoic acid
CID 166594189
(S)-N-(3-(dimethylamino)-3-oxopropyl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamide
CID 166594190
(S)-1-((S)-2-amino-3,3-dimethylbutanoyl)-N-(3-(dimethylamino)-3-oxopropyl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamide
CID 166594191
(S)-N-(non-8-yn-1-yl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamide
CID 166594201
tert-butyl (S)-2-(non-8-yn-1-yl(4-(thiazol-2-yl)phenyl)carbamoyl)pyrrolidine-1-carboxylate
CID 166594202
(2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 42395926

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate?
The IUPAC name of ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate (CID 166594187) is ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate.
What is the SMILES notation for ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate?
The canonical SMILES for ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate is CCOC(=O)CCN(C(=O)[C@@H]1CCCN1)c1ccc(-c2nccs2)cc1.
What is the InChIKey of ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate?
The InChIKey is WSSJKEZGKYZPII-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-2-25-17(23)9-12-22(19(24)16-4-3-10-20-16)15-7-5-14(6-8-15)18-21-11-13-26-18/h5-8,11,13,16,20H,2-4,9-10,12H2,1H3/t16-/m0/s1.
What are the key properties of ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate?
ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate has a molecular weight of 373.48 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate is sourced from PubChem (CID 166594187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).