2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one

C26H28N2O3S — CID 78848643

IUPAC2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)c2occc2CSc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C26H28N2O3S/c1-26(2,21-9-5-3-6-10-21)25(30)28-16-14-27(15-17-28)24(29)23-20(13-18-31-23)19-32-22-11-7-4-8-12-22/h3-13,18H,14-17,19H2,1-2H3
InChIKeyVZECOJQRBBQLGH-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.83
Rot. Bonds6

About 2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one

2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 78848643) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one
PubChem CID78848643
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)c2occc2CSc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C26H28N2O3S/c1-26(2,21-9-5-3-6-10-21)25(30)28-16-14-27(15-17-28)24(29)23-20(13-18-31-23)19-32-22-11-7-4-8-12-22/h3-13,18H,14-17,19H2,1-2H3
InChIKeyVZECOJQRBBQLGH-UHFFFAOYSA-N
XLogP4.83
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78828125
(3-fluorophenyl)-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]methanone
CID 78853043
2-methyl-1-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 46579880
2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 78878618
N'-(2-methylpropanoyl)-3-(phenylsulfanylmethyl)furan-2-carbohydrazide
CID 78830024
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 119654932
2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 36560232
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(phenylsulfanylmethyl)furan-2-carboxamide;hydrochloride
CID 119654931
3-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43132063
1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453800
1-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 36561721
1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 110931592

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one (CID 78848643) is 2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one is CC(C)(C(=O)N1CCN(C(=O)c2occc2CSc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is VZECOJQRBBQLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-26(2,21-9-5-3-6-10-21)25(30)28-16-14-27(15-17-28)24(29)23-20(13-18-31-23)19-32-22-11-7-4-8-12-22/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of 2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one?
2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 448.59 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 78848643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).