tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate

C26H34N4O4S — CID 171786957

IUPACtert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate
SMILESCC(C)c1nnc2ccc(-c3ccc(S(=O)(=O)C4CCC(NC(=O)OC(C)(C)C)CC4)cc3)cn12
InChIInChI=1S/C26H34N4O4S/c1-17(2)24-29-28-23-15-8-19(16-30(23)24)18-6-11-21(12-7-18)35(32,33)22-13-9-20(10-14-22)27-25(31)34-26(3,4)5/h6-8,11-12,15-17,20,22H,9-10,13-14H2,1-5H3,(H,27,31)
InChIKeyNLRNRLQTJJFYQL-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate

tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate (PubChem CID 171786957) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate
PubChem CID171786957
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Nametert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate
SMILESCC(C)c1nnc2ccc(-c3ccc(S(=O)(=O)C4CCC(NC(=O)OC(C)(C)C)CC4)cc3)cn12
InChIInChI=1S/C26H34N4O4S/c1-17(2)24-29-28-23-15-8-19(16-30(23)24)18-6-11-21(12-7-18)35(32,33)22-13-9-20(10-14-22)27-25(31)34-26(3,4)5/h6-8,11-12,15-17,20,22H,9-10,13-14H2,1-5H3,(H,27,31)
InChIKeyNLRNRLQTJJFYQL-UHFFFAOYSA-N
XLogP5.13
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(pentafluoro-λ6-sulfanyl)-N-[4-[[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonimidoyl]cyclohexyl]pyridin-2-amine
CID 178182986
tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate
CID 175891256
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea
CID 46870310
tert-butyl N-[4-(2-methylpropanoyl)cyclohexyl]carbamate
CID 58100268
tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate
CID 171775340
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[1-[4-(cyclononylsulfamoyl)phenyl]piperidin-4-yl]carbamate
CID 163841745
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid
CID 134837048
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamate
CID 12000312
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate (CID 171786957) is tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate is CC(C)c1nnc2ccc(-c3ccc(S(=O)(=O)C4CCC(NC(=O)OC(C)(C)C)CC4)cc3)cn12.
What is the InChIKey of tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate?
The InChIKey is NLRNRLQTJJFYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-17(2)24-29-28-23-15-8-19(16-30(23)24)18-6-11-21(12-7-18)35(32,33)22-13-9-20(10-14-22)27-25(31)34-26(3,4)5/h6-8,11-12,15-17,20,22H,9-10,13-14H2,1-5H3,(H,27,31).
What are the key properties of tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate?
tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate has a molecular weight of 498.65 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate is sourced from PubChem (CID 171786957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).