[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone

C24H23FN2O5S — CID 92687517

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(C[S@@](=O)c2ccc(F)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H23FN2O5S/c25-18-2-5-20(6-3-18)33(29)15-19-4-8-22(32-19)24(28)27-11-9-26(10-12-27)14-17-1-7-21-23(13-17)31-16-30-21/h1-8,13H,9-12,14-16H2/t33-/m1/s1
InChIKeyDOTCCKUSRLIQER-MGBGTMOVSA-N
MW470.52 g/mol
LogP3.41
Rot. Bonds6

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone (PubChem CID 92687517) has the molecular formula C24H23FN2O5S and a molecular weight of 470.52 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone
PubChem CID92687517
Molecular FormulaC24H23FN2O5S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(C[S@@](=O)c2ccc(F)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H23FN2O5S/c25-18-2-5-20(6-3-18)33(29)15-19-4-8-22(32-19)24(28)27-11-9-26(10-12-27)14-17-1-7-21-23(13-17)31-16-30-21/h1-8,13H,9-12,14-16H2/t33-/m1/s1
InChIKeyDOTCCKUSRLIQER-MGBGTMOVSA-N
XLogP3.41
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 17096062
[5-[(4-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 20859513
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 2361184
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200810
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone (CID 92687517) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone is O=C(c1ccc(C[S@@](=O)c2ccc(F)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone?
The InChIKey is DOTCCKUSRLIQER-MGBGTMOVSA-N. The full InChI is InChI=1S/C24H23FN2O5S/c25-18-2-5-20(6-3-18)33(29)15-19-4-8-22(32-19)24(28)27-11-9-26(10-12-27)14-17-1-7-21-23(13-17)31-16-30-21/h1-8,13H,9-12,14-16H2/t33-/m1/s1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone has a molecular weight of 470.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone is sourced from PubChem (CID 92687517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).