(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone

C17H23N3O4S — CID 110805000

IUPAC(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCCCCS(=O)(=O)N1CCN(C(=O)c2ccc3nc(C)oc3c2)CC1
InChIInChI=1S/C17H23N3O4S/c1-3-4-11-25(22,23)20-9-7-19(8-10-20)17(21)14-5-6-15-16(12-14)24-13(2)18-15/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeySKJFGCBCUOIPAL-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.02
Rot. Bonds5

About (4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone

(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone (PubChem CID 110805000) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is (4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
PubChem CID110805000
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCCCCS(=O)(=O)N1CCN(C(=O)c2ccc3nc(C)oc3c2)CC1
InChIInChI=1S/C17H23N3O4S/c1-3-4-11-25(22,23)20-9-7-19(8-10-20)17(21)14-5-6-15-16(12-14)24-13(2)18-15/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeySKJFGCBCUOIPAL-UHFFFAOYSA-N
XLogP2.02
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110810122
(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110399539
(4-butylsulfonylpiperazin-1-yl)-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108569305
6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400173
(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110765233
cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806533
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809951
(1,2-dimethylbenzimidazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804882
(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816041
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110399491
(4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 110328591
(4-butylsulfonylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 108569232

Frequently Asked Questions

What is the IUPAC name of (4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of (4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone (CID 110805000) is (4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for (4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for (4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone is CCCCS(=O)(=O)N1CCN(C(=O)c2ccc3nc(C)oc3c2)CC1.
What is the InChIKey of (4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The InChIKey is SKJFGCBCUOIPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-3-4-11-25(22,23)20-9-7-19(8-10-20)17(21)14-5-6-15-16(12-14)24-13(2)18-15/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of (4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone?
(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone has a molecular weight of 365.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 110805000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).