1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine

C21H21FN2O3S2 — CID 90747332

IUPAC1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine
SMILESO=S(=O)(c1csc2ccccc12)N1CCC(N2COCc3cc(F)ccc32)CC1
InChIInChI=1S/C21H21FN2O3S2/c22-16-5-6-19-15(11-16)12-27-14-24(19)17-7-9-23(10-8-17)29(25,26)21-13-28-20-4-2-1-3-18(20)21/h1-6,11,13,17H,7-10,12,14H2
InChIKeyAWRHNJNXXGDPOJ-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.19
Rot. Bonds3

About 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine

1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine (PubChem CID 90747332) has the molecular formula C21H21FN2O3S2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine
PubChem CID90747332
Molecular FormulaC21H21FN2O3S2
Molecular Weight432.54 g/mol
Exact Mass432.10
IUPAC Name1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine
SMILESO=S(=O)(c1csc2ccccc12)N1CCC(N2COCc3cc(F)ccc32)CC1
InChIInChI=1S/C21H21FN2O3S2/c22-16-5-6-19-15(11-16)12-27-14-24(19)17-7-9-23(10-8-17)29(25,26)21-13-28-20-4-2-1-3-18(20)21/h1-6,11,13,17H,7-10,12,14H2
InChIKeyAWRHNJNXXGDPOJ-UHFFFAOYSA-N
XLogP4.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine?
The IUPAC name of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine (CID 90747332) is 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine.
What is the SMILES notation for 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine?
The canonical SMILES for 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine is O=S(=O)(c1csc2ccccc12)N1CCC(N2COCc3cc(F)ccc32)CC1.
What is the InChIKey of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine?
The InChIKey is AWRHNJNXXGDPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S2/c22-16-5-6-19-15(11-16)12-27-14-24(19)17-7-9-23(10-8-17)29(25,26)21-13-28-20-4-2-1-3-18(20)21/h1-6,11,13,17H,7-10,12,14H2.
What are the key properties of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine?
1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine has a molecular weight of 432.54 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine is sourced from PubChem (CID 90747332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).