[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone

C18H21N3O5S — CID 9151427

IUPAC[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C18H21N3O5S/c1-12-17(13(2)26-19-12)27(23,24)21-9-7-20(8-10-21)18(22)16-11-14-5-3-4-6-15(14)25-16/h3-6,16H,7-11H2,1-2H3/t16-/m0/s1
InChIKeyYFSLTSUQQHWFRF-INIZCTEOSA-N
MW391.45 g/mol
LogP1.13
Rot. Bonds3

About [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone

[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone (PubChem CID 9151427) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
PubChem CID9151427
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C18H21N3O5S/c1-12-17(13(2)26-19-12)27(23,24)21-9-7-20(8-10-21)18(22)16-11-14-5-3-4-6-15(14)25-16/h3-6,16H,7-11H2,1-2H3/t16-/m0/s1
InChIKeyYFSLTSUQQHWFRF-INIZCTEOSA-N
XLogP1.13
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151433
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9086267
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9087018
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9087045
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
2,3-dihydro-1-benzofuran-2-yl-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 18090227
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[(1S,2R)-2-(2-fluorophenyl)cyclopropyl]methanone
CID 52543843
4-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24568233
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975076
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 9150779
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone (CID 9151427) is [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1.
What is the InChIKey of [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
The InChIKey is YFSLTSUQQHWFRF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-12-17(13(2)26-19-12)27(23,24)21-9-7-20(8-10-21)18(22)16-11-14-5-3-4-6-15(14)25-16/h3-6,16H,7-11H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone has a molecular weight of 391.45 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 9151427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).