tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate

C21H31N3O5S2 — CID 23447363

IUPACtert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESC=Cc1ccc(S(=O)(=O)N2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)C(=O)C2)s1
InChIInChI=1S/C21H31N3O5S2/c1-5-17-6-7-19(30-17)31(27,28)24-13-12-23(18(25)15-24)14-16-8-10-22(11-9-16)20(26)29-21(2,3)4/h5-7,16H,1,8-15H2,2-4H3
InChIKeyRWXDPBOGRCJXFZ-UHFFFAOYSA-N
MW469.63 g/mol
LogP2.87
Rot. Bonds5

About tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 23447363) has the molecular formula C21H31N3O5S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID23447363
Molecular FormulaC21H31N3O5S2
Molecular Weight469.63 g/mol
Exact Mass469.17
IUPAC Nametert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESC=Cc1ccc(S(=O)(=O)N2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)C(=O)C2)s1
InChIInChI=1S/C21H31N3O5S2/c1-5-17-6-7-19(30-17)31(27,28)24-13-12-23(18(25)15-24)14-16-8-10-22(11-9-16)20(26)29-21(2,3)4/h5-7,16H,1,8-15H2,2-4H3
InChIKeyRWXDPBOGRCJXFZ-UHFFFAOYSA-N
XLogP2.87
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate (CID 23447363) is tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate is C=Cc1ccc(S(=O)(=O)N2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)C(=O)C2)s1.
What is the InChIKey of tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is RWXDPBOGRCJXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S2/c1-5-17-6-7-19(30-17)31(27,28)24-13-12-23(18(25)15-24)14-16-8-10-22(11-9-16)20(26)29-21(2,3)4/h5-7,16H,1,8-15H2,2-4H3.
What are the key properties of tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(5-ethenylthiophen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 23447363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).