3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C16H20ClN3O3S2 — CID 86901895

IUPAC3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2noc3c2CCCC3)CC1
InChIInChI=1S/C16H20ClN3O3S2/c17-15-5-6-16(24-15)25(21,22)20-9-7-19(8-10-20)11-13-12-3-1-2-4-14(12)23-18-13/h5-6H,1-4,7-11H2
InChIKeyXFKKUQBSYYFCQA-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.77
Rot. Bonds4

About 3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86901895) has the molecular formula C16H20ClN3O3S2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86901895
Molecular FormulaC16H20ClN3O3S2
Molecular Weight401.94 g/mol
Exact Mass401.06
IUPAC Name3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2noc3c2CCCC3)CC1
InChIInChI=1S/C16H20ClN3O3S2/c17-15-5-6-16(24-15)25(21,22)20-9-7-19(8-10-20)11-13-12-3-1-2-4-14(12)23-18-13/h5-6H,1-4,7-11H2
InChIKeyXFKKUQBSYYFCQA-UHFFFAOYSA-N
XLogP2.77
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole with MolForge

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Related Compounds

3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901903
3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901886
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901871
5-chloro-4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]thiadiazole
CID 46562847
3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901874
5-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 78832778
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 4082151
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 31379004
1-(5-chlorothiophen-2-yl)sulfonyl-4-[2-(cyclohexen-1-yl)ethyl]piperazine
CID 113073206
4-[3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]propyl]morpholine
CID 60575695
1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol
CID 86902039

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86901895) is 3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2noc3c2CCCC3)CC1.
What is the InChIKey of 3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is XFKKUQBSYYFCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3S2/c17-15-5-6-16(24-15)25(21,22)20-9-7-19(8-10-20)11-13-12-3-1-2-4-14(12)23-18-13/h5-6H,1-4,7-11H2.
What are the key properties of 3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 401.94 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86901895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).