[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone

C20H26N2OS — CID 139403659

IUPAC[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1
InChIInChI=1S/C20H26N2OS/c1-24-19-6-4-16(5-7-19)20(23)22-10-8-21(9-11-22)14-18-13-15-2-3-17(18)12-15/h2-7,15,17-18H,8-14H2,1H3
InChIKeyWDQVRWVRNZFUFE-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.38
Rot. Bonds4

About [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone

[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 139403659) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID139403659
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1
InChIInChI=1S/C20H26N2OS/c1-24-19-6-4-16(5-7-19)20(23)22-10-8-21(9-11-22)14-18-13-15-2-3-17(18)12-15/h2-7,15,17-18H,8-14H2,1H3
InChIKeyWDQVRWVRNZFUFE-UHFFFAOYSA-N
XLogP3.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 98194660
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 139403658
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 7120170
[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7354682
[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18389439
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid
CID 17384916
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 43415619
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 98124188
(2R)-1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 129320824
2-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]acetamide
CID 78833524
2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858899
1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 99721298

Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone (CID 139403659) is [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.
What is the InChIKey of [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is WDQVRWVRNZFUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-24-19-6-4-16(5-7-19)20(23)22-10-8-21(9-11-22)14-18-13-15-2-3-17(18)12-15/h2-7,15,17-18H,8-14H2,1H3.
What are the key properties of [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone?
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 342.51 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 139403659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).