6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one

C16H21N3O5S — CID 110400173

IUPAC6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESCCCCS(=O)(=O)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C16H21N3O5S/c1-2-3-10-25(22,23)19-8-6-18(7-9-19)15(20)12-4-5-13-14(11-12)24-16(21)17-13/h4-5,11H,2-3,6-10H2,1H3,(H,17,21)
InChIKeyXZLHWUOROWKDQK-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.01
Rot. Bonds5

About 6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one

6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one (PubChem CID 110400173) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
PubChem CID110400173
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESCCCCS(=O)(=O)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C16H21N3O5S/c1-2-3-10-25(22,23)19-8-6-18(7-9-19)15(20)12-4-5-13-14(11-12)24-16(21)17-13/h4-5,11H,2-3,6-10H2,1H3,(H,17,21)
InChIKeyXZLHWUOROWKDQK-UHFFFAOYSA-N
XLogP1.01
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115
(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110805000
N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxamide
CID 110400164
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110808610
(4-butylsulfonylpiperazin-1-yl)-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108569305
6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 139450362
6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400153
6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110817332
3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile
CID 110400135
6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110815817

Frequently Asked Questions

What is the IUPAC name of 6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one (CID 110400173) is 6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one is CCCCS(=O)(=O)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of 6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is XZLHWUOROWKDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-2-3-10-25(22,23)19-8-6-18(7-9-19)15(20)12-4-5-13-14(11-12)24-16(21)17-13/h4-5,11H,2-3,6-10H2,1H3,(H,17,21).
What are the key properties of 6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one?
6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 367.43 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110400173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).