2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C22H27N3O3S — CID 78828125

IUPAC2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2occc2CSc2ccccc2)CC1)N1CCCC1
InChIInChI=1S/C22H27N3O3S/c26-20(24-9-4-5-10-24)16-23-11-13-25(14-12-23)22(27)21-18(8-15-28-21)17-29-19-6-2-1-3-7-19/h1-3,6-8,15H,4-5,9-14,16-17H2
InChIKeyVFIVYFOHSZJPAU-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.95
Rot. Bonds6

About 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 78828125) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID78828125
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2occc2CSc2ccccc2)CC1)N1CCCC1
InChIInChI=1S/C22H27N3O3S/c26-20(24-9-4-5-10-24)16-23-11-13-25(14-12-23)22(27)21-18(8-15-28-21)17-29-19-6-2-1-3-7-19/h1-3,6-8,15H,4-5,9-14,16-17H2
InChIKeyVFIVYFOHSZJPAU-UHFFFAOYSA-N
XLogP2.95
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride
CID 119416597
2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 78878618
2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one
CID 78848643
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 35610560
2-[4-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 39461568
4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxylic acid
CID 22047729
1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 37377595
2-[4-(4-phenoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 8893050
N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78868480
2-[4-(2-iodobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543126

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 78828125) is 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(C(=O)c2occc2CSc2ccccc2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is VFIVYFOHSZJPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-20(24-9-4-5-10-24)16-23-11-13-25(14-12-23)22(27)21-18(8-15-28-21)17-29-19-6-2-1-3-7-19/h1-3,6-8,15H,4-5,9-14,16-17H2.
What are the key properties of 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 413.54 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78828125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).