6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C20H28N4O5S — CID 92666569

IUPAC6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCCN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1
InChIInChI=1S/C20H28N4O5S/c1-3-22-9-11-23(12-10-22)19(25)15-5-4-8-24(14-15)30(27,28)16-6-7-17-18(13-16)29-20(26)21(17)2/h6-7,13,15H,3-5,8-12,14H2,1-2H3/t15-/m0/s1
InChIKeyOBCUXWALVHGCEW-HNNXBMFYSA-N
MW436.53 g/mol
LogP0.70
Rot. Bonds4

About 6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 92666569) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID92666569
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCCN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1
InChIInChI=1S/C20H28N4O5S/c1-3-22-9-11-23(12-10-22)19(25)15-5-4-8-24(14-15)30(27,28)16-6-7-17-18(13-16)29-20(26)21(17)2/h6-7,13,15H,3-5,8-12,14H2,1-2H3/t15-/m0/s1
InChIKeyOBCUXWALVHGCEW-HNNXBMFYSA-N
XLogP0.70
TPSA96.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 40503494
6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 92853813
6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20869028
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 7476989
(3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92666555
(3R)-N-benzyl-N-(2-hydroxyethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92666593
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(1-methyl-4-oxoimidazolidin-2-ylidene)piperidine-3-carboxamide
CID 135522124
N-(2-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 126458308
N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 20868978
1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide
CID 46374695
1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide
CID 20869012

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 92666569) is 6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is CCN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1.
What is the InChIKey of 6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is OBCUXWALVHGCEW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-3-22-9-11-23(12-10-22)19(25)15-5-4-8-24(14-15)30(27,28)16-6-7-17-18(13-16)29-20(26)21(17)2/h6-7,13,15H,3-5,8-12,14H2,1-2H3/t15-/m0/s1.
What are the key properties of 6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 436.53 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 92666569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).