3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C18H19N3O5S2 — CID 38076106

IUPAC3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)s1
InChIInChI=1S/C18H19N3O5S2/c1-13-6-7-17(27-13)28(24,25)20-10-8-19(9-11-20)16(22)12-21-14-4-2-3-5-15(14)26-18(21)23/h2-7H,8-12H2,1H3
InChIKeyYKIWJSNIHYZULU-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.50
Rot. Bonds4

About 3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 38076106) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID38076106
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Name3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)s1
InChIInChI=1S/C18H19N3O5S2/c1-13-6-7-17(27-13)28(24,25)20-10-8-19(9-11-20)16(22)12-21-14-4-2-3-5-15(14)26-18(21)23/h2-7H,8-12H2,1H3
InChIKeyYKIWJSNIHYZULU-UHFFFAOYSA-N
XLogP1.50
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 134028578
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 27852651
3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 86266950
2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 46566261
2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 38076700
1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 26390006
3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 35609884
1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 33176973
4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 46565542
3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 43983388
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 27757732

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 38076106) is 3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)s1.
What is the InChIKey of 3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is YKIWJSNIHYZULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-13-6-7-17(27-13)28(24,25)20-10-8-19(9-11-20)16(22)12-21-14-4-2-3-5-15(14)26-18(21)23/h2-7H,8-12H2,1H3.
What are the key properties of 3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 421.50 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 38076106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).