5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile

C22H25N3O2S — CID 11560296

IUPAC5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(COc2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)s1
InChIInChI=1S/C22H25N3O2S/c23-14-20-9-10-21(28-20)16-27-19-7-5-17(6-8-19)22(26)25-13-3-4-18(25)15-24-11-1-2-12-24/h5-10,18H,1-4,11-13,15-16H2/t18-/m0/s1
InChIKeyFLOSJRIAPCQVDP-SFHVURJKSA-N
MW395.53 g/mol
LogP3.90
Rot. Bonds6

About 5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile

5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile (PubChem CID 11560296) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile
PubChem CID11560296
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(COc2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)s1
InChIInChI=1S/C22H25N3O2S/c23-14-20-9-10-21(28-20)16-27-19-7-5-17(6-8-19)22(26)25-13-3-4-18(25)15-24-11-1-2-12-24/h5-10,18H,1-4,11-13,15-16H2/t18-/m0/s1
InChIKeyFLOSJRIAPCQVDP-SFHVURJKSA-N
XLogP3.90
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile
CID 143153568
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[4-(pyridin-2-ylmethoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11617548
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone
CID 11634663
cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206
[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11718278
[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11959935
[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methanone
CID 11640613
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
CID 11960424
[4-[3-(cyclopentylamino)propoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640628

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile (CID 11560296) is 5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile is N#Cc1ccc(COc2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)s1.
What is the InChIKey of 5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile?
The InChIKey is FLOSJRIAPCQVDP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O2S/c23-14-20-9-10-21(28-20)16-27-19-7-5-17(6-8-19)22(26)25-13-3-4-18(25)15-24-11-1-2-12-24/h5-10,18H,1-4,11-13,15-16H2/t18-/m0/s1.
What are the key properties of 5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile?
5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile has a molecular weight of 395.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 11560296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).