6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole

C25H25FN2O3S — CID 166627958

IUPAC6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole
SMILESO=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc2ccccc2c1
InChIInChI=1S/C25H25FN2O3S/c26-21-8-10-23-24(27-31-25(23)15-21)6-3-12-28-13-11-18(16-28)17-32(29,30)22-9-7-19-4-1-2-5-20(19)14-22/h1-2,4-5,7-10,14-15,18H,3,6,11-13,16-17H2
InChIKeyWIJVLCXKSPDTFW-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.85
Rot. Bonds7

About 6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole

6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole (PubChem CID 166627958) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is 6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole
PubChem CID166627958
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC Name6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole
SMILESO=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc2ccccc2c1
InChIInChI=1S/C25H25FN2O3S/c26-21-8-10-23-24(27-31-25(23)15-21)6-3-12-28-13-11-18(16-28)17-32(29,30)22-9-7-19-4-1-2-5-20(19)14-22/h1-2,4-5,7-10,14-15,18H,3,6,11-13,16-17H2
InChIKeyWIJVLCXKSPDTFW-UHFFFAOYSA-N
XLogP4.85
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide
CID 56933434
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-1-sulfonamide
CID 56944665
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide
CID 56944668
N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]naphthalene-2-sulfonamide
CID 56944763
N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
CID 56944859
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide
CID 66801139
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-1-sulfonamide
CID 66801167
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide
CID 66801271
CID 10367486
CID 10367486
6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 44326751
5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261121
6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45264958

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole (CID 166627958) is 6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole is O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc2ccccc2c1.
What is the InChIKey of 6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole?
The InChIKey is WIJVLCXKSPDTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c26-21-8-10-23-24(27-31-25(23)15-21)6-3-12-28-13-11-18(16-28)17-32(29,30)22-9-7-19-4-1-2-5-20(19)14-22/h1-2,4-5,7-10,14-15,18H,3,6,11-13,16-17H2.
What are the key properties of 6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole?
6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole has a molecular weight of 452.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole is sourced from PubChem (CID 166627958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).