1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

C22H22N2O4S2 — CID 11442097

IUPAC1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3csc4ccccc34)CC1)C(=O)OC2
InChIInChI=1S/C22H22N2O4S2/c1-15-5-4-6-16-13-28-22(25)24(21(15)16)17-9-11-23(12-10-17)30(26,27)20-14-29-19-8-3-2-7-18(19)20/h2-8,14,17H,9-13H2,1H3
InChIKeyZGARBTWYNUXYBQ-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.52
Rot. Bonds3

About 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 11442097) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
PubChem CID11442097
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3csc4ccccc34)CC1)C(=O)OC2
InChIInChI=1S/C22H22N2O4S2/c1-15-5-4-6-16-13-28-22(25)24(21(15)16)17-9-11-23(12-10-17)30(26,27)20-14-29-19-8-3-2-7-18(19)20/h2-8,14,17H,9-13H2,1H3
InChIKeyZGARBTWYNUXYBQ-UHFFFAOYSA-N
XLogP4.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

1-[1-(Benzo[b]thiophene-3-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11166261
1-[1-(5-Chloro-3-methyl-benzo[b]thiophene-2-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11408932
8-Methyl-1-[1-(naphthalene-1-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11430512
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792736
1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
CID 68528724
1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
CID 68528974
1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
CID 68530690
1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
CID 68530858
1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
CID 68530922
1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
CID 68571755
8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 89125975
1-[1-(1-Benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine
CID 90747332

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 11442097) is 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3csc4ccccc34)CC1)C(=O)OC2.
What is the InChIKey of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is ZGARBTWYNUXYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-15-5-4-6-16-13-28-22(25)24(21(15)16)17-9-11-23(12-10-17)30(26,27)20-14-29-19-8-3-2-7-18(19)20/h2-8,14,17H,9-13H2,1H3.
What are the key properties of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 442.56 g/mol, XLogP of 4.52, 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]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11442097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).