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

C28H31N3O3S — CID 42830921

IUPAC[4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(C2CN(C(=O)c3cccs3)CC2C(=O)N2CCN(c3ccccc3C)CC2)c1
InChIInChI=1S/C28H31N3O3S/c1-20-7-3-4-10-25(20)29-12-14-30(15-13-29)27(32)24-19-31(28(33)26-11-6-16-35-26)18-23(24)21-8-5-9-22(17-21)34-2/h3-11,16-17,23-24H,12-15,18-19H2,1-2H3
InChIKeyBRCKWENJXDJRRF-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.27
Rot. Bonds5

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

[4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 42830921) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is [4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID42830921
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name[4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(C2CN(C(=O)c3cccs3)CC2C(=O)N2CCN(c3ccccc3C)CC2)c1
InChIInChI=1S/C28H31N3O3S/c1-20-7-3-4-10-25(20)29-12-14-30(15-13-29)27(32)24-19-31(28(33)26-11-6-16-35-26)18-23(24)21-8-5-9-22(17-21)34-2/h3-11,16-17,23-24H,12-15,18-19H2,1-2H3
InChIKeyBRCKWENJXDJRRF-UHFFFAOYSA-N
XLogP4.27
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-benzoyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42682036
[4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone
CID 42680513
cyclopentyl-[(3R,4S)-3-(3-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154961
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone
CID 98442583
[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 98184874
[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93148949
cyclopropyl-[3-(4-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 42680307
[1-(4-methylbenzoyl)-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42825811
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
CID 93154678
[(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93154668
cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154682
[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 93149747

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 42830921) is [4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is COc1cccc(C2CN(C(=O)c3cccs3)CC2C(=O)N2CCN(c3ccccc3C)CC2)c1.
What is the InChIKey of [4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is BRCKWENJXDJRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-20-7-3-4-10-25(20)29-12-14-30(15-13-29)27(32)24-19-31(28(33)26-11-6-16-35-26)18-23(24)21-8-5-9-22(17-21)34-2/h3-11,16-17,23-24H,12-15,18-19H2,1-2H3.
What are the key properties of [4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 489.64 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42830921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).