tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate

C26H28ClN5O5S — CID 59564710

IUPACtert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cnc(-c3cc(Cl)cc4c3cnn4S(=O)(=O)c3ccccc3)o2)CC1
InChIInChI=1S/C26H28ClN5O5S/c1-26(2,3)37-25(33)31-11-9-30(10-12-31)17-19-15-28-24(36-19)21-13-18(27)14-23-22(21)16-29-32(23)38(34,35)20-7-5-4-6-8-20/h4-8,13-16H,9-12,17H2,1-3H3
InChIKeyBJWIFPXRYJHKDI-UHFFFAOYSA-N
MW558.06 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 59564710) has the molecular formula C26H28ClN5O5S and a molecular weight of 558.06 g/mol. Its IUPAC name is tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID59564710
Molecular FormulaC26H28ClN5O5S
Molecular Weight558.06 g/mol
Exact Mass557.15
IUPAC Nametert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cnc(-c3cc(Cl)cc4c3cnn4S(=O)(=O)c3ccccc3)o2)CC1
InChIInChI=1S/C26H28ClN5O5S/c1-26(2,3)37-25(33)31-11-9-30(10-12-31)17-19-15-28-24(36-19)21-13-18(27)14-23-22(21)16-29-32(23)38(34,35)20-7-5-4-6-8-20/h4-8,13-16H,9-12,17H2,1-3H3
InChIKeyBJWIFPXRYJHKDI-UHFFFAOYSA-N
XLogP4.63
TPSA110.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate (CID 59564710) is tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cnc(-c3cc(Cl)cc4c3cnn4S(=O)(=O)c3ccccc3)o2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is BJWIFPXRYJHKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O5S/c1-26(2,3)37-25(33)31-11-9-30(10-12-31)17-19-15-28-24(36-19)21-13-18(27)14-23-22(21)16-29-32(23)38(34,35)20-7-5-4-6-8-20/h4-8,13-16H,9-12,17H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 558.06 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[1-(benzenesulfonyl)-6-chloroindazol-4-yl]-1,3-oxazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59564710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).