6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C18H28N4O4S — CID 110290439

IUPAC6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC(C)N1CCN(C)C
InChIInChI=1S/C18H28N4O4S/c1-13-11-21(12-14(2)22(13)9-8-19(3)4)27(24,25)15-6-7-16-17(10-15)26-18(23)20(16)5/h6-7,10,13-14H,8-9,11-12H2,1-5H3
InChIKeyIITJEKMBIRVXRS-UHFFFAOYSA-N
MW396.51 g/mol
LogP0.78
Rot. Bonds5

About 6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 110290439) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID110290439
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC(C)N1CCN(C)C
InChIInChI=1S/C18H28N4O4S/c1-13-11-21(12-14(2)22(13)9-8-19(3)4)27(24,25)15-6-7-16-17(10-15)26-18(23)20(16)5/h6-7,10,13-14H,8-9,11-12H2,1-5H3
InChIKeyIITJEKMBIRVXRS-UHFFFAOYSA-N
XLogP0.78
TPSA79.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
6-(3-hydroxyazetidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 55178205
6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 110422305
3-methyl-6-(2-methylmorpholin-4-yl)sulfonyl-1,3-benzoxazol-2-one
CID 110292469
3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 104976592
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 110602902
2-[4-(4-fluoro-2-methylphenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-N,N-dimethylethanamine
CID 110290412
5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 70772423
N-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 110350785
2-[4-(5-ethylthiophen-2-yl)sulfonyl-2,6-dimethylpiperazin-1-yl]-N,N-dimethylethanamine
CID 110290425
6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20858987

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 110290439) is 6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is CC1CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC(C)N1CCN(C)C.
What is the InChIKey of 6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is IITJEKMBIRVXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-13-11-21(12-14(2)22(13)9-8-19(3)4)27(24,25)15-6-7-16-17(10-15)26-18(23)20(16)5/h6-7,10,13-14H,8-9,11-12H2,1-5H3.
What are the key properties of 6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 396.51 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 110290439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).