[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone

C17H21N3O3S — CID 51594322

IUPAC[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCC[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C17H21N3O3S/c1-4-13-16(24-19-18-13)17(21)20-9-5-6-14(20)12-10-11(22-2)7-8-15(12)23-3/h7-8,10,14H,4-6,9H2,1-3H3/t14-/m0/s1
InChIKeyZYYFOHTZWBCXII-AWEZNQCLSA-N
MW347.44 g/mol
LogP3.10
Rot. Bonds5

About [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone

[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (PubChem CID 51594322) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
PubChem CID51594322
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCC[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C17H21N3O3S/c1-4-13-16(24-19-18-13)17(21)20-9-5-6-14(20)12-10-11(22-2)7-8-15(12)23-3/h7-8,10,14H,4-6,9H2,1-3H3/t14-/m0/s1
InChIKeyZYYFOHTZWBCXII-AWEZNQCLSA-N
XLogP3.10
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149807
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149806
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 92616263
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41328131
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 41328133
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 40953818
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 56796336
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 46525291
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46969857
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The IUPAC name of [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (CID 51594322) is [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is CCc1nnsc1C(=O)N1CCC[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The InChIKey is ZYYFOHTZWBCXII-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-13-16(24-19-18-13)17(21)20-9-5-6-14(20)12-10-11(22-2)7-8-15(12)23-3/h7-8,10,14H,4-6,9H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone has a molecular weight of 347.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is sourced from PubChem (CID 51594322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).