2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole

C17H18N4O3S — CID 37067366

IUPAC2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole
SMILESO=S(=O)(c1cccnc1)N1CCN(Cc2nc3ccccc3o2)CC1
InChIInChI=1S/C17H18N4O3S/c22-25(23,14-4-3-7-18-12-14)21-10-8-20(9-11-21)13-17-19-15-5-1-2-6-16(15)24-17/h1-7,12H,8-11,13H2
InChIKeyHDNZWGRKONATOU-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.73
Rot. Bonds4

About 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole

2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole (PubChem CID 37067366) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole
PubChem CID37067366
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole
SMILESO=S(=O)(c1cccnc1)N1CCN(Cc2nc3ccccc3o2)CC1
InChIInChI=1S/C17H18N4O3S/c22-25(23,14-4-3-7-18-12-14)21-10-8-20(9-11-21)13-17-19-15-5-1-2-6-16(15)24-17/h1-7,12H,8-11,13H2
InChIKeyHDNZWGRKONATOU-UHFFFAOYSA-N
XLogP1.73
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26668230
2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 37067559
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 55477935
1-[(4-methoxyphenyl)methyl]-4-pyridin-3-ylsulfonylpiperazine
CID 51079484
1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 37067319
1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 131936945
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
2-methyl-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 63239500
1-phenyl-4-pyridin-3-ylsulfonylpiperazine
CID 23762699
1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 55627851
1-(4-chlorophenyl)sulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 154834810

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole?
The IUPAC name of 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole (CID 37067366) is 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole is O=S(=O)(c1cccnc1)N1CCN(Cc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole?
The InChIKey is HDNZWGRKONATOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-25(23,14-4-3-7-18-12-14)21-10-8-20(9-11-21)13-17-19-15-5-1-2-6-16(15)24-17/h1-7,12H,8-11,13H2.
What are the key properties of 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole?
2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole has a molecular weight of 358.42 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 37067366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).