tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate

C20H28N4O4S — CID 175891256

IUPACtert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](c2nnc3cc(S(=O)(=O)C4CC4)ccn23)C1
InChIInChI=1S/C20H28N4O4S/c1-20(2,3)28-19(25)21-14-6-4-5-13(11-14)18-23-22-17-12-16(9-10-24(17)18)29(26,27)15-7-8-15/h9-10,12-15H,4-8,11H2,1-3H3,(H,21,25)/t13-,14+/m0/s1
InChIKeyJXCUTIJRJBNXKR-UONOGXRCSA-N
MW420.54 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate (PubChem CID 175891256) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate
PubChem CID175891256
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Nametert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](c2nnc3cc(S(=O)(=O)C4CC4)ccn23)C1
InChIInChI=1S/C20H28N4O4S/c1-20(2,3)28-19(25)21-14-6-4-5-13(11-14)18-23-22-17-12-16(9-10-24(17)18)29(26,27)15-7-8-15/h9-10,12-15H,4-8,11H2,1-3H3,(H,21,25)/t13-,14+/m0/s1
InChIKeyJXCUTIJRJBNXKR-UONOGXRCSA-N
XLogP3.22
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,3S)-3-(7-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate
CID 168893773
tert-butyl N-[(1R,3S)-3-(2-methoxyphenyl)cyclohexyl]carbamate
CID 139378064
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065
tert-butyl N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)oxan-4-yl]carbamate
CID 168894294
tert-butyl N-[4-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]sulfonylcyclohexyl]carbamate
CID 171786957
tert-butyl N-[(1R,3S)-3-(3-methylphenyl)cyclohexyl]carbamate
CID 139378150
3-[(1S,3R)-3-aminocyclohexyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-7-sulfonamide
CID 175891099
1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)ethanone
CID 83886634
tert-butyl N-[(1R,3S)-3-(5-amino-2-methylphenyl)cyclohexyl]carbamate
CID 125450247
tert-butyl N-[3-(4-phenylphenyl)cyclohexyl]carbamate
CID 139378275
tert-butyl N-[3-(4-acetamidoanilino)cyclohexyl]carbamate
CID 113247856

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate (CID 175891256) is tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](c2nnc3cc(S(=O)(=O)C4CC4)ccn23)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate?
The InChIKey is JXCUTIJRJBNXKR-UONOGXRCSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-20(2,3)28-19(25)21-14-6-4-5-13(11-14)18-23-22-17-12-16(9-10-24(17)18)29(26,27)15-7-8-15/h9-10,12-15H,4-8,11H2,1-3H3,(H,21,25)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate has a molecular weight of 420.54 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-(7-cyclopropylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]carbamate is sourced from PubChem (CID 175891256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).