[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone

C24H26N2O3S — CID 41135388

IUPAC[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
SMILESCCOc1ccc([C@H]2CCCN2C(=O)c2ccc(OCc3csc(C)n3)cc2)cc1
InChIInChI=1S/C24H26N2O3S/c1-3-28-21-10-6-18(7-11-21)23-5-4-14-26(23)24(27)19-8-12-22(13-9-19)29-15-20-16-30-17(2)25-20/h6-13,16,23H,3-5,14-15H2,1-2H3/t23-/m1/s1
InChIKeyYGAWYCHGNZMTJR-HSZRJFAPSA-N
MW422.55 g/mol
LogP5.41
Rot. Bonds7

About [(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone

[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone (PubChem CID 41135388) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
PubChem CID41135388
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
SMILESCCOc1ccc([C@H]2CCCN2C(=O)c2ccc(OCc3csc(C)n3)cc2)cc1
InChIInChI=1S/C24H26N2O3S/c1-3-28-21-10-6-18(7-11-21)23-5-4-14-26(23)24(27)19-8-12-22(13-9-19)29-15-20-16-30-17(2)25-20/h6-13,16,23H,3-5,14-15H2,1-2H3/t23-/m1/s1
InChIKeyYGAWYCHGNZMTJR-HSZRJFAPSA-N
XLogP5.41
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-(2-phenylpyrrolidin-1-yl)methanone
CID 55495671
[2-(4-methylphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 55552263
(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 86918269
4-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-sulfonamide
CID 51270971
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 51257049
1-[4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperazin-1-yl]ethanone
CID 29202246
[4-(diethylaminomethyl)phenyl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 55667905
[4-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]urea
CID 46699396
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 51111109
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 9225627
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
CID 25491169
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42896770

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
The IUPAC name of [(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone (CID 41135388) is [(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone.
What is the SMILES notation for [(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
The canonical SMILES for [(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone is CCOc1ccc([C@H]2CCCN2C(=O)c2ccc(OCc3csc(C)n3)cc2)cc1.
What is the InChIKey of [(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
The InChIKey is YGAWYCHGNZMTJR-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-3-28-21-10-6-18(7-11-21)23-5-4-14-26(23)24(27)19-8-12-22(13-9-19)29-15-20-16-30-17(2)25-20/h6-13,16,23H,3-5,14-15H2,1-2H3/t23-/m1/s1.
What are the key properties of [(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone has a molecular weight of 422.55 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 41135388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).