3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole

C25H37F2N3O3S — CID 91232381

IUPAC3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole
SMILESCCS(=O)(=O)C(C)CCC1CCC(CCN2CCN(c3noc4cc(F)c(F)cc34)CC2)CC1
InChIInChI=1S/C25H37F2N3O3S/c1-3-34(31,32)18(2)4-5-19-6-8-20(9-7-19)10-11-29-12-14-30(15-13-29)25-21-16-22(26)23(27)17-24(21)33-28-25/h16-20H,3-15H2,1-2H3
InChIKeyWMFQFEWUMNECTO-UHFFFAOYSA-N
MW497.65 g/mol
LogP5.03
Rot. Bonds9

About 3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole

3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole (PubChem CID 91232381) has the molecular formula C25H37F2N3O3S and a molecular weight of 497.65 g/mol. Its IUPAC name is 3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole
PubChem CID91232381
Molecular FormulaC25H37F2N3O3S
Molecular Weight497.65 g/mol
Exact Mass497.25
IUPAC Name3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole
SMILESCCS(=O)(=O)C(C)CCC1CCC(CCN2CCN(c3noc4cc(F)c(F)cc34)CC2)CC1
InChIInChI=1S/C25H37F2N3O3S/c1-3-34(31,32)18(2)4-5-19-6-8-20(9-7-19)10-11-29-12-14-30(15-13-29)25-21-16-22(26)23(27)17-24(21)33-28-25/h16-20H,3-15H2,1-2H3
InChIKeyWMFQFEWUMNECTO-UHFFFAOYSA-N
XLogP5.03
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole?
The IUPAC name of 3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole (CID 91232381) is 3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole?
The canonical SMILES for 3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole is CCS(=O)(=O)C(C)CCC1CCC(CCN2CCN(c3noc4cc(F)c(F)cc34)CC2)CC1.
What is the InChIKey of 3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole?
The InChIKey is WMFQFEWUMNECTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N3O3S/c1-3-34(31,32)18(2)4-5-19-6-8-20(9-7-19)10-11-29-12-14-30(15-13-29)25-21-16-22(26)23(27)17-24(21)33-28-25/h16-20H,3-15H2,1-2H3.
What are the key properties of 3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole?
3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole has a molecular weight of 497.65 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(3-ethylsulfonylbutyl)cyclohexyl]ethyl]piperazin-1-yl]-5,6-difluoro-1,2-benzoxazole is sourced from PubChem (CID 91232381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).