N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide

C19H21N5O4S — CID 121439937

IUPACN-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide
SMILESCC(c1cnnn1C1CC(NC(=O)c2cc(-c3ccccc3)no2)C1)S(C)(=O)=O
InChIInChI=1S/C19H21N5O4S/c1-12(29(2,26)27)17-11-20-23-24(17)15-8-14(9-15)21-19(25)18-10-16(22-28-18)13-6-4-3-5-7-13/h3-7,10-12,14-15H,8-9H2,1-2H3,(H,21,25)
InChIKeyAYNWGOONTUISHR-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.17
Rot. Bonds6

About N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide

N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide (PubChem CID 121439937) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide
PubChem CID121439937
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC NameN-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide
SMILESCC(c1cnnn1C1CC(NC(=O)c2cc(-c3ccccc3)no2)C1)S(C)(=O)=O
InChIInChI=1S/C19H21N5O4S/c1-12(29(2,26)27)17-11-20-23-24(17)15-8-14(9-15)21-19(25)18-10-16(22-28-18)13-6-4-3-5-7-13/h3-7,10-12,14-15H,8-9H2,1-2H3,(H,21,25)
InChIKeyAYNWGOONTUISHR-UHFFFAOYSA-N
XLogP2.17
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide (CID 121439937) is N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide is CC(c1cnnn1C1CC(NC(=O)c2cc(-c3ccccc3)no2)C1)S(C)(=O)=O.
What is the InChIKey of N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide?
The InChIKey is AYNWGOONTUISHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-12(29(2,26)27)17-11-20-23-24(17)15-8-14(9-15)21-19(25)18-10-16(22-28-18)13-6-4-3-5-7-13/h3-7,10-12,14-15H,8-9H2,1-2H3,(H,21,25).
What are the key properties of N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide?
N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide has a molecular weight of 415.48 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1-methylsulfonylethyl)triazol-1-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 121439937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).