tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate

C28H32N6O4S — CID 59612415

IUPACtert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIInChI=1S/C28H32N6O4S/c1-28(2,3)38-27(35)33-17-15-32(16-18-33)22-8-5-7-21(19-22)29-26-30-25-24(9-6-14-34(25)31-26)20-10-12-23(13-11-20)39(4,36)37/h5-14,19H,15-18H2,1-4H3,(H,29,31)
InChIKeyUHBIUCJTDPEIOX-UHFFFAOYSA-N
MW548.67 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 59612415) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID59612415
Molecular FormulaC28H32N6O4S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Nametert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIInChI=1S/C28H32N6O4S/c1-28(2,3)38-27(35)33-17-15-32(16-18-33)22-8-5-7-21(19-22)29-26-30-25-24(9-6-14-34(25)31-26)20-10-12-23(13-11-20)39(4,36)37/h5-14,19H,15-18H2,1-4H3,(H,29,31)
InChIKeyUHBIUCJTDPEIOX-UHFFFAOYSA-N
XLogP4.60
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 59612415) is tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is UHBIUCJTDPEIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-28(2,3)38-27(35)33-17-15-32(16-18-33)22-8-5-7-21(19-22)29-26-30-25-24(9-6-14-34(25)31-26)20-10-12-23(13-11-20)39(4,36)37/h5-14,19H,15-18H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 548.67 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59612415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).