2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

C26H33N3O3S — CID 17477642

IUPAC2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C)cc1CN1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1
InChIInChI=1S/C26H33N3O3S/c1-20-9-10-23(32-2)21(17-20)18-27-13-15-29(16-14-27)26(31)22-7-3-4-8-24(22)33-19-25(30)28-11-5-6-12-28/h3-4,7-10,17H,5-6,11-16,18-19H2,1-2H3
InChIKeyHSJFLDGQJVAZGF-UHFFFAOYSA-N
MW467.64 g/mol
LogP3.68
Rot. Bonds7

About 2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 17477642) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID17477642
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C)cc1CN1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1
InChIInChI=1S/C26H33N3O3S/c1-20-9-10-23(32-2)21(17-20)18-27-13-15-29(16-14-27)26(31)22-7-3-4-8-24(22)33-19-25(30)28-11-5-6-12-28/h3-4,7-10,17H,5-6,11-16,18-19H2,1-2H3
InChIKeyHSJFLDGQJVAZGF-UHFFFAOYSA-N
XLogP3.68
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 110814937
2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 9153194
1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone
CID 33265215
1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 31717507
(2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946117
2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 31559920
N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 43010479
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-phenylphenyl)methanone
CID 37280250
(2-cyclopropylquinolin-4-yl)-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methanone
CID 17473888
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37278947
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 43030406

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 17477642) is 2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is COc1ccc(C)cc1CN1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is HSJFLDGQJVAZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-20-9-10-23(32-2)21(17-20)18-27-13-15-29(16-14-27)26(31)22-7-3-4-8-24(22)33-19-25(30)28-11-5-6-12-28/h3-4,7-10,17H,5-6,11-16,18-19H2,1-2H3.
What are the key properties of 2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 467.64 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 17477642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).