[(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate

C21H23N7O4S — CID 170004951

IUPAC[(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate
SMILESCc1ccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2CC#N)cc1
InChIInChI=1S/C21H23N7O4S/c1-13-5-7-16(8-6-13)15(3)32-21(29)24-20-19(25-27-28(20)12-11-22)18-10-9-17(14(2)23-18)26-33(4,30)31/h5-10,15,26H,12H2,1-4H3,(H,24,29)/t15-/m1/s1
InChIKeyUKCVUBLZCDQNCS-OAHLLOKOSA-N
MW469.53 g/mol
LogP3.16
Rot. Bonds7

About [(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate

[(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 170004951) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is [(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate
PubChem CID170004951
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Name[(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate
SMILESCc1ccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2CC#N)cc1
InChIInChI=1S/C21H23N7O4S/c1-13-5-7-16(8-6-13)15(3)32-21(29)24-20-19(25-27-28(20)12-11-22)18-10-9-17(14(2)23-18)26-33(4,30)31/h5-10,15,26H,12H2,1-4H3,(H,24,29)/t15-/m1/s1
InChIKeyUKCVUBLZCDQNCS-OAHLLOKOSA-N
XLogP3.16
TPSA151.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate (CID 170004951) is [(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate is Cc1ccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2CC#N)cc1.
What is the InChIKey of [(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate?
The InChIKey is UKCVUBLZCDQNCS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N7O4S/c1-13-5-7-16(8-6-13)15(3)32-21(29)24-20-19(25-27-28(20)12-11-22)18-10-9-17(14(2)23-18)26-33(4,30)31/h5-10,15,26H,12H2,1-4H3,(H,24,29)/t15-/m1/s1.
What are the key properties of [(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate?
[(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 469.53 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 170004951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).