2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

C25H31N3O3S — CID 17393209

IUPAC2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1
InChIInChI=1S/C25H31N3O3S/c1-2-31-22-11-5-4-10-21(22)26-15-17-28(18-16-26)25(30)20-9-3-6-12-23(20)32-19-24(29)27-13-7-8-14-27/h3-6,9-12H,2,7-8,13-19H2,1H3
InChIKeyKAGJKXOYKLVXMA-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.76
Rot. Bonds7

About 2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 17393209) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID17393209
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1
InChIInChI=1S/C25H31N3O3S/c1-2-31-22-11-5-4-10-21(22)26-15-17-28(18-16-26)25(30)20-9-3-6-12-23(20)32-19-24(29)27-13-7-8-14-27/h3-6,9-12H,2,7-8,13-19H2,1H3
InChIKeyKAGJKXOYKLVXMA-UHFFFAOYSA-N
XLogP3.76
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 17393209) is 2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is CCOc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is KAGJKXOYKLVXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-2-31-22-11-5-4-10-21(22)26-15-17-28(18-16-26)25(30)20-9-3-6-12-23(20)32-19-24(29)27-13-7-8-14-27/h3-6,9-12H,2,7-8,13-19H2,1H3.
What are the key properties of 2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 453.61 g/mol, XLogP of 3.76, 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-ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 17393209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).