3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one

C23H25N3O7S — CID 42933319

IUPAC3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)n1c(=O)oc2ccccc21
InChIInChI=1S/C23H25N3O7S/c1-16(26-18-5-2-3-6-19(18)33-23(26)28)22(27)24-9-11-25(12-10-24)34(29,30)17-7-8-20-21(15-17)32-14-4-13-31-20/h2-3,5-8,15-16H,4,9-14H2,1H3
InChIKeyQNSPARZSEZWONY-UHFFFAOYSA-N
MW487.53 g/mol
LogP1.85
Rot. Bonds4

About 3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one

3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one (PubChem CID 42933319) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is 3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
PubChem CID42933319
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)n1c(=O)oc2ccccc21
InChIInChI=1S/C23H25N3O7S/c1-16(26-18-5-2-3-6-19(18)33-23(26)28)22(27)24-9-11-25(12-10-24)34(29,30)17-7-8-20-21(15-17)32-14-4-13-31-20/h2-3,5-8,15-16H,4,9-14H2,1H3
InChIKeyQNSPARZSEZWONY-UHFFFAOYSA-N
XLogP1.85
TPSA111.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 24681030
3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,3-benzoxazol-2-one
CID 42898184
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
3-[1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 134036548
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 18886845
6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 16673813
1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 75399279
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
CID 124733339
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119762418

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one (CID 42933319) is 3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one is CC(C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The InChIKey is QNSPARZSEZWONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-16(26-18-5-2-3-6-19(18)33-23(26)28)22(27)24-9-11-25(12-10-24)34(29,30)17-7-8-20-21(15-17)32-14-4-13-31-20/h2-3,5-8,15-16H,4,9-14H2,1H3.
What are the key properties of 3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one has a molecular weight of 487.53 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 42933319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).