[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone

C24H26N2O3S — CID 92662326

IUPAC[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(C[S@](=O)c4ccccc4)o3)C[C@H]2C)c1
InChIInChI=1S/C24H26N2O3S/c1-18-7-6-8-20(15-18)26-14-13-25(16-19(26)2)24(27)23-12-11-21(29-23)17-30(28)22-9-4-3-5-10-22/h3-12,15,19H,13-14,16-17H2,1-2H3/t19-,30+/m1/s1
InChIKeyOXAUCNSMEHTHJS-QTEAWJPNSA-N
MW422.55 g/mol
LogP4.25
Rot. Bonds5

About [(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone

[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone (PubChem CID 92662326) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone
PubChem CID92662326
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(C[S@](=O)c4ccccc4)o3)C[C@H]2C)c1
InChIInChI=1S/C24H26N2O3S/c1-18-7-6-8-20(15-18)26-14-13-25(16-19(26)2)24(27)23-12-11-21(29-23)17-30(28)22-9-4-3-5-10-22/h3-12,15,19H,13-14,16-17H2,1-2H3/t19-,30+/m1/s1
InChIKeyOXAUCNSMEHTHJS-QTEAWJPNSA-N
XLogP4.25
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone with MolForge

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Related Compounds

ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156846533
[5-[(2,5-dimethoxyphenyl)methyl]furan-2-yl]-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methanone
CID 21045914
6-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one
CID 2010571
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 53212367
3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 3796874
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
N-methyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554432
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
[4-[5-[(4-chlorophenyl)sulfinylmethyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 22554672
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 59382198

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone?
The IUPAC name of [(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone (CID 92662326) is [(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone.
What is the SMILES notation for [(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone?
The canonical SMILES for [(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(C[S@](=O)c4ccccc4)o3)C[C@H]2C)c1.
What is the InChIKey of [(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone?
The InChIKey is OXAUCNSMEHTHJS-QTEAWJPNSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-18-7-6-8-20(15-18)26-14-13-25(16-19(26)2)24(27)23-12-11-21(29-23)17-30(28)22-9-4-3-5-10-22/h3-12,15,19H,13-14,16-17H2,1-2H3/t19-,30+/m1/s1.
What are the key properties of [(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone?
[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone has a molecular weight of 422.55 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone is sourced from PubChem (CID 92662326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).