3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C18H21N5O5S — CID 86266950

IUPAC3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cn1
InChIInChI=1S/C18H21N5O5S/c1-20-12-14(11-19-20)29(26,27)22-8-4-7-21(9-10-22)17(24)13-23-15-5-2-3-6-16(15)28-18(23)25/h2-3,5-6,11-12H,4,7-10,13H2,1H3
InChIKeyHYXAYAMRINEDSN-UHFFFAOYSA-N
MW419.46 g/mol
LogP0.25
Rot. Bonds4

About 3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 86266950) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID86266950
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cn1
InChIInChI=1S/C18H21N5O5S/c1-20-12-14(11-19-20)29(26,27)22-8-4-7-21(9-10-22)17(24)13-23-15-5-2-3-6-16(15)28-18(23)25/h2-3,5-6,11-12H,4,7-10,13H2,1H3
InChIKeyHYXAYAMRINEDSN-UHFFFAOYSA-N
XLogP0.25
TPSA110.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 27852651
3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 38076106
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 134028578
3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 35609884
3-[2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 91780343
2-[2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485690
2-(5-methylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19527465
3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 134029220
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 86266950) is 3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is Cn1cc(S(=O)(=O)N2CCCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cn1.
What is the InChIKey of 3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is HYXAYAMRINEDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-20-12-14(11-19-20)29(26,27)22-8-4-7-21(9-10-22)17(24)13-23-15-5-2-3-6-16(15)28-18(23)25/h2-3,5-6,11-12H,4,7-10,13H2,1H3.
What are the key properties of 3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 419.46 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 86266950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).