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

C15H17N3O3S — CID 94149806

IUPAC[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cnns2)c1
InChIInChI=1S/C15H17N3O3S/c1-20-10-5-6-13(21-2)11(8-10)12-4-3-7-18(12)15(19)14-9-16-17-22-14/h5-6,8-9,12H,3-4,7H2,1-2H3/t12-/m0/s1
InChIKeyDHRHYVKNQDMEID-LBPRGKRZSA-N
MW319.39 g/mol
LogP2.53
Rot. Bonds4

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

[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone (PubChem CID 94149806) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
PubChem CID94149806
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cnns2)c1
InChIInChI=1S/C15H17N3O3S/c1-20-10-5-6-13(21-2)11(8-10)12-4-3-7-18(12)15(19)14-9-16-17-22-14/h5-6,8-9,12H,3-4,7H2,1-2H3/t12-/m0/s1
InChIKeyDHRHYVKNQDMEID-LBPRGKRZSA-N
XLogP2.53
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.53
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
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 56796336
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51594322
1-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 47013445
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41328131
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 41328133
[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
(5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 51550650
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 55685739
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 40953818

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone?
The IUPAC name of [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone (CID 94149806) is [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone is COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cnns2)c1.
What is the InChIKey of [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone?
The InChIKey is DHRHYVKNQDMEID-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-20-10-5-6-13(21-2)11(8-10)12-4-3-7-18(12)15(19)14-9-16-17-22-14/h5-6,8-9,12H,3-4,7H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone?
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone has a molecular weight of 319.39 g/mol, XLogP of 2.53, 4 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]-(thiadiazol-5-yl)methanone is sourced from PubChem (CID 94149806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).