6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C17H24N4O5S — CID 110422305

IUPAC6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCN(C)CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C17H24N4O5S/c1-18(2)7-6-16(22)20-8-10-21(11-9-20)27(24,25)13-4-5-14-15(12-13)26-17(23)19(14)3/h4-5,12H,6-11H2,1-3H3
InChIKeyAIBBWLBKEBCZNJ-UHFFFAOYSA-N
MW396.47 g/mol
LogP-0.08
Rot. Bonds5

About 6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 110422305) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is 6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID110422305
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCN(C)CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C17H24N4O5S/c1-18(2)7-6-16(22)20-8-10-21(11-9-20)27(24,25)13-4-5-14-15(12-13)26-17(23)19(14)3/h4-5,12H,6-11H2,1-3H3
InChIKeyAIBBWLBKEBCZNJ-UHFFFAOYSA-N
XLogP-0.08
TPSA96.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53121210
6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 53121225
6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 110290439
6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20869028
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259560
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
6-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 92886971
N-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 110350785
6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20858987
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 20879615

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 110422305) is 6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is CN(C)CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1.
What is the InChIKey of 6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is AIBBWLBKEBCZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-18(2)7-6-16(22)20-8-10-21(11-9-20)27(24,25)13-4-5-14-15(12-13)26-17(23)19(14)3/h4-5,12H,6-11H2,1-3H3.
What are the key properties of 6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 396.47 g/mol, XLogP of -0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 110422305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).