[4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone

C28H31N3O2S — CID 42680513

IUPAC[4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone
SMILESCc1ccc(C2CN(C(=O)c3cccs3)CC2C(=O)N2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C28H31N3O2S/c1-20-9-11-22(12-10-20)23-18-31(28(33)26-8-5-17-34-26)19-24(23)27(32)30-15-13-29(14-16-30)25-7-4-3-6-21(25)2/h3-12,17,23-24H,13-16,18-19H2,1-2H3
InChIKeyIKBRCKRKKGPMNF-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.57
Rot. Bonds4

About [4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone

[4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone (PubChem CID 42680513) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is [4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone
PubChem CID42680513
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name[4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone
SMILESCc1ccc(C2CN(C(=O)c3cccs3)CC2C(=O)N2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C28H31N3O2S/c1-20-9-11-22(12-10-20)23-18-31(28(33)26-8-5-17-34-26)19-24(23)27(32)30-15-13-29(14-16-30)25-7-4-3-6-21(25)2/h3-12,17,23-24H,13-16,18-19H2,1-2H3
InChIKeyIKBRCKRKKGPMNF-UHFFFAOYSA-N
XLogP4.57
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42830921
[1-(4-methylbenzoyl)-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42825811
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone
CID 98442583
[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93148949
[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 93149747
[1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42680503
cyclopropyl-[3-(4-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 42680307
[1-benzoyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42682036
1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 42826267
(3S,4S)-N-(3-methoxypropyl)-4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93149666
[4-(2-methylphenyl)piperazin-1-yl]-(4-phenylpyrrolidin-3-yl)methanone
CID 42680025
cyclopentyl-[(3R,4S)-3-(3-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154961

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone (CID 42680513) is [4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone is Cc1ccc(C2CN(C(=O)c3cccs3)CC2C(=O)N2CCN(c3ccccc3C)CC2)cc1.
What is the InChIKey of [4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone?
The InChIKey is IKBRCKRKKGPMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-20-9-11-22(12-10-20)23-18-31(28(33)26-8-5-17-34-26)19-24(23)27(32)30-15-13-29(14-16-30)25-7-4-3-6-21(25)2/h3-12,17,23-24H,13-16,18-19H2,1-2H3.
What are the key properties of [4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone?
[4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone has a molecular weight of 473.64 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 42680513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).