N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C20H20N4O4S — CID 53326069

IUPACN-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCOc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C20H20N4O4S/c1-12(24-29(25,26)19-13(2)23-28-14(19)3)16-5-7-17(8-6-16)18-9-15(10-21)11-22-20(18)27-4/h5-9,11-12,24H,1-4H3/t12-/m1/s1
InChIKeyPEJAAJOOXNTHBL-GFCCVEGCSA-N
MW412.47 g/mol
LogP3.27
Rot. Bonds6

About N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 53326069) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID53326069
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCOc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C20H20N4O4S/c1-12(24-29(25,26)19-13(2)23-28-14(19)3)16-5-7-17(8-6-16)18-9-15(10-21)11-22-20(18)27-4/h5-9,11-12,24H,1-4H3/t12-/m1/s1
InChIKeyPEJAAJOOXNTHBL-GFCCVEGCSA-N
XLogP3.27
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 53326069) is N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is COc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is PEJAAJOOXNTHBL-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12(24-29(25,26)19-13(2)23-28-14(19)3)16-5-7-17(8-6-16)18-9-15(10-21)11-22-20(18)27-4/h5-9,11-12,24H,1-4H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 412.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 53326069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).