tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate

C22H29N5O5S — CID 58116596

IUPACtert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc(N3CCc4cc(S(C)(=O)=O)ccc43)n2)CC1
InChIInChI=1S/C22H29N5O5S/c1-22(2,3)32-21(28)26-10-8-16(9-11-26)31-20-24-14-23-19(25-20)27-12-7-15-13-17(33(4,29)30)5-6-18(15)27/h5-6,13-14,16H,7-12H2,1-4H3
InChIKeyPKZSEFZJSWJAGC-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate (PubChem CID 58116596) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate
PubChem CID58116596
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Nametert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc(N3CCc4cc(S(C)(=O)=O)ccc43)n2)CC1
InChIInChI=1S/C22H29N5O5S/c1-22(2,3)32-21(28)26-10-8-16(9-11-26)31-20-24-14-23-19(25-20)27-12-7-15-13-17(33(4,29)30)5-6-18(15)27/h5-6,13-14,16H,7-12H2,1-4H3
InChIKeyPKZSEFZJSWJAGC-UHFFFAOYSA-N
XLogP2.75
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 58116590
tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]methylamino]piperidine-1-carboxylate
CID 66894255
O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
CID 123564398
(4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68563078
cyclopentylmethyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68563988
benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68562874
tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate
CID 58017000
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394
tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylanilino)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 68980427
tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57468354
tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
CID 46200842

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate (CID 58116596) is tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ncnc(N3CCc4cc(S(C)(=O)=O)ccc43)n2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate?
The InChIKey is PKZSEFZJSWJAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-22(2,3)32-21(28)26-10-8-16(9-11-26)31-20-24-14-23-19(25-20)27-12-7-15-13-17(33(4,29)30)5-6-18(15)27/h5-6,13-14,16H,7-12H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 58116596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).