5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile

C22H25N3OS — CID 68541680

IUPAC5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile
SMILESC[C@H]1CCCN1CC1CCCN1C(=O)c1ccc(-c2cc(C#N)cs2)cc1
InChIInChI=1S/C22H25N3OS/c1-16-4-2-10-24(16)14-20-5-3-11-25(20)22(26)19-8-6-18(7-9-19)21-12-17(13-23)15-27-21/h6-9,12,15-16,20H,2-5,10-11,14H2,1H3/t16-,20?/m0/s1
InChIKeyUBCPAXIWSPRQMV-DJZRFWRSSA-N
MW379.53 g/mol
LogP4.38
Rot. Bonds4

About 5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile

5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile (PubChem CID 68541680) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile
PubChem CID68541680
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile
SMILESC[C@H]1CCCN1CC1CCCN1C(=O)c1ccc(-c2cc(C#N)cs2)cc1
InChIInChI=1S/C22H25N3OS/c1-16-4-2-10-24(16)14-20-5-3-11-25(20)22(26)19-8-6-18(7-9-19)21-12-17(13-23)15-27-21/h6-9,12,15-16,20H,2-5,10-11,14H2,1H3/t16-,20?/m0/s1
InChIKeyUBCPAXIWSPRQMV-DJZRFWRSSA-N
XLogP4.38
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone
CID 68548055
(4-bromophenyl)-[(2S)-2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 11965286
[4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 59264668
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone
CID 11683865
cyclopropyl-[4-[3-fluoro-4-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]phenyl]methanone
CID 11676423
[4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 59264699
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
3-[(2R)-2-phenacylpyrrolidine-1-carbonyl]benzonitrile
CID 97041924

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile (CID 68541680) is 5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile is C[C@H]1CCCN1CC1CCCN1C(=O)c1ccc(-c2cc(C#N)cs2)cc1.
What is the InChIKey of 5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile?
The InChIKey is UBCPAXIWSPRQMV-DJZRFWRSSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-16-4-2-10-24(16)14-20-5-3-11-25(20)22(26)19-8-6-18(7-9-19)21-12-17(13-23)15-27-21/h6-9,12,15-16,20H,2-5,10-11,14H2,1H3/t16-,20?/m0/s1.
What are the key properties of 5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile?
5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile has a molecular weight of 379.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile is sourced from PubChem (CID 68541680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).