6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one

C23H25N3O5S — CID 23603554

IUPAC6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCc2ccccc21
InChIInChI=1S/C23H25N3O5S/c27-22(25-14-11-17-7-3-4-8-19(17)25)16-26-20-10-9-18(15-21(20)31-23(26)28)32(29,30)24-12-5-1-2-6-13-24/h3-4,7-10,15H,1-2,5-6,11-14,16H2
InChIKeyIBAGVWYDVPUMMZ-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.75
Rot. Bonds4

About 6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one

6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 23603554) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID23603554
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCc2ccccc21
InChIInChI=1S/C23H25N3O5S/c27-22(25-14-11-17-7-3-4-8-19(17)25)16-26-20-10-9-18(15-21(20)31-23(26)28)32(29,30)24-12-5-1-2-6-13-24/h3-4,7-10,15H,1-2,5-6,11-14,16H2
InChIKeyIBAGVWYDVPUMMZ-UHFFFAOYSA-N
XLogP2.75
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
3-(2-morpholin-4-yl-2-oxoethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259995
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-benzoxazol-2-one
CID 19260005
2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 20879530
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
CID 53298160
6-(2,3-dihydroindol-1-ylsulfonyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 20879637
N-(2-chlorophenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260081
3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259718
N-cycloheptyl-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 20879513

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one (CID 23603554) is 6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCc2ccccc21.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is IBAGVWYDVPUMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c27-22(25-14-11-17-7-3-4-8-19(17)25)16-26-20-10-9-18(15-21(20)31-23(26)28)32(29,30)24-12-5-1-2-6-13-24/h3-4,7-10,15H,1-2,5-6,11-14,16H2.
What are the key properties of 6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 455.54 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 23603554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).