ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate

C19H23N3O3S — CID 164630498

IUPACethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1cnc(NC(=O)[C@H]2CCN(Cc3ccccc3)C2)s1
InChIInChI=1S/C19H23N3O3S/c1-2-25-17(23)10-16-11-20-19(26-16)21-18(24)15-8-9-22(13-15)12-14-6-4-3-5-7-14/h3-7,11,15H,2,8-10,12-13H2,1H3,(H,20,21,24)/t15-/m0/s1
InChIKeyGQSOEFJLFCVSFE-HNNXBMFYSA-N
MW373.48 g/mol
LogP2.71
Rot. Bonds7

About ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate

ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate (PubChem CID 164630498) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate
PubChem CID164630498
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Nameethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1cnc(NC(=O)[C@H]2CCN(Cc3ccccc3)C2)s1
InChIInChI=1S/C19H23N3O3S/c1-2-25-17(23)10-16-11-20-19(26-16)21-18(24)15-8-9-22(13-15)12-14-6-4-3-5-7-14/h3-7,11,15H,2,8-10,12-13H2,1H3,(H,20,21,24)/t15-/m0/s1
InChIKeyGQSOEFJLFCVSFE-HNNXBMFYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate (CID 164630498) is ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1cnc(NC(=O)[C@H]2CCN(Cc3ccccc3)C2)s1.
What is the InChIKey of ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate?
The InChIKey is GQSOEFJLFCVSFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-2-25-17(23)10-16-11-20-19(26-16)21-18(24)15-8-9-22(13-15)12-14-6-4-3-5-7-14/h3-7,11,15H,2,8-10,12-13H2,1H3,(H,20,21,24)/t15-/m0/s1.
What are the key properties of ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate?
ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate has a molecular weight of 373.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(3S)-1-benzylpyrrolidine-3-carbonyl]amino]-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 164630498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).