7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one

C16H17N3O4S2 — CID 110358105

IUPAC7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cccc4[nH]c(=O)oc34)CC2)s1
InChIInChI=1S/C16H17N3O4S2/c1-11-5-6-14(24-11)25(21,22)19-9-7-18(8-10-19)13-4-2-3-12-15(13)23-16(20)17-12/h2-6H,7-10H2,1H3,(H,17,20)
InChIKeyIHGVOAPJZYPBSK-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.00
Rot. Bonds3

About 7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one

7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 110358105) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID110358105
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cccc4[nH]c(=O)oc34)CC2)s1
InChIInChI=1S/C16H17N3O4S2/c1-11-5-6-14(24-11)25(21,22)19-9-7-18(8-10-19)13-4-2-3-12-15(13)23-16(20)17-12/h2-6H,7-10H2,1H3,(H,17,20)
InChIKeyIHGVOAPJZYPBSK-UHFFFAOYSA-N
XLogP2.00
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chlorophenyl)-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 51182519
7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110358109
1-(2-tert-butylphenyl)-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 113076523
7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one
CID 15950607
5-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642512
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 3382446
N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxamide
CID 110358081
7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one
CID 143239451
1-(4-ethylphenyl)-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 113075955
7-[4-(2-cyclopentylpropanoyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110355132
N-[[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
CID 60516928
1-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]pyrrolidine-2,5-dione
CID 113083144

Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 110358105) is 7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one is Cc1ccc(S(=O)(=O)N2CCN(c3cccc4[nH]c(=O)oc34)CC2)s1.
What is the InChIKey of 7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is IHGVOAPJZYPBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-11-5-6-14(24-11)25(21,22)19-9-7-18(8-10-19)13-4-2-3-12-15(13)23-16(20)17-12/h2-6H,7-10H2,1H3,(H,17,20).
What are the key properties of 7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one?
7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 379.46 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110358105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).