1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine

C23H33ClN2OS — CID 142655699

IUPAC1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine
SMILESCC1(C)COc2c(N3CCN(CCCSC4CC=CCC4)CC3)cc(Cl)cc21
InChIInChI=1S/C23H33ClN2OS/c1-23(2)17-27-22-20(23)15-18(24)16-21(22)26-12-10-25(11-13-26)9-6-14-28-19-7-4-3-5-8-19/h3-4,15-16,19H,5-14,17H2,1-2H3
InChIKeyCDJYONPZALESRM-UHFFFAOYSA-N
MW421.05 g/mol
LogP5.36
Rot. Bonds6

About 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine

1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine (PubChem CID 142655699) has the molecular formula C23H33ClN2OS and a molecular weight of 421.05 g/mol. Its IUPAC name is 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine.

Molecular Properties

Compound Name1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine
PubChem CID142655699
Molecular FormulaC23H33ClN2OS
Molecular Weight421.05 g/mol
Exact Mass420.20
IUPAC Name1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine
SMILESCC1(C)COc2c(N3CCN(CCCSC4CC=CCC4)CC3)cc(Cl)cc21
InChIInChI=1S/C23H33ClN2OS/c1-23(2)17-27-22-20(23)15-18(24)16-21(22)26-12-10-25(11-13-26)9-6-14-28-19-7-4-3-5-8-19/h3-4,15-16,19H,5-14,17H2,1-2H3
InChIKeyCDJYONPZALESRM-UHFFFAOYSA-N
XLogP5.36
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.05
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine?
The IUPAC name of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine (CID 142655699) is 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine.
What is the SMILES notation for 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine?
The canonical SMILES for 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine is CC1(C)COc2c(N3CCN(CCCSC4CC=CCC4)CC3)cc(Cl)cc21.
What is the InChIKey of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine?
The InChIKey is CDJYONPZALESRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2OS/c1-23(2)17-27-22-20(23)15-18(24)16-21(22)26-12-10-25(11-13-26)9-6-14-28-19-7-4-3-5-8-19/h3-4,15-16,19H,5-14,17H2,1-2H3.
What are the key properties of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine?
1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine has a molecular weight of 421.05 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-(3-cyclohex-3-en-1-ylsulfanylpropyl)piperazine is sourced from PubChem (CID 142655699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).