(2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C20H23N3O5S2 — CID 95067640

IUPAC(2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)Cc4cccs4)CC3)cc2NC1=O
InChIInChI=1S/C20H23N3O5S2/c1-2-17-20(25)21-16-13-15(5-6-18(16)28-17)30(26,27)23-9-7-22(8-10-23)19(24)12-14-4-3-11-29-14/h3-6,11,13,17H,2,7-10,12H2,1H3,(H,21,25)/t17-/m1/s1
InChIKeyVNBBEXHRYITSMB-QGZVFWFLSA-N
MW449.55 g/mol
LogP1.93
Rot. Bonds5

About (2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

(2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067640) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID95067640
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Name(2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)Cc4cccs4)CC3)cc2NC1=O
InChIInChI=1S/C20H23N3O5S2/c1-2-17-20(25)21-16-13-15(5-6-18(16)28-17)30(26,27)23-9-7-22(8-10-23)19(24)12-14-4-3-11-29-14/h3-6,11,13,17H,2,7-10,12H2,1H3,(H,21,25)/t17-/m1/s1
InChIKeyVNBBEXHRYITSMB-QGZVFWFLSA-N
XLogP1.93
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067669
2-ethyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065024
(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067575
(2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067595
2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065023
N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 95067540
2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065052
(2R)-2-ethyl-6-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067676
(2S)-2-ethyl-6-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067623
(2R)-2-ethyl-6-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067622
(2R)-2-ethyl-6-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067648
(2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067603

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 95067640) is (2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is CC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)Cc4cccs4)CC3)cc2NC1=O.
What is the InChIKey of (2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is VNBBEXHRYITSMB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-2-17-20(25)21-16-13-15(5-6-18(16)28-17)30(26,27)23-9-7-22(8-10-23)19(24)12-14-4-3-11-29-14/h3-6,11,13,17H,2,7-10,12H2,1H3,(H,21,25)/t17-/m1/s1.
What are the key properties of (2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
(2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 449.55 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).