N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide

C30H30N8O4S — CID 10769852

IUPACN-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
SMILESCc1cc(-c2ccccc2S(=O)(=O)NC(C)(C)C)ccc1NC(=O)C1(Cn2cnnn2)CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C30H30N8O4S/c1-20-14-22(24-10-5-6-11-27(24)43(40,41)35-29(2,3)4)12-13-25(20)33-28(39)30(18-38-19-32-36-37-38)16-26(34-42-30)23-9-7-8-21(15-23)17-31/h5-15,19,35H,16,18H2,1-4H3,(H,33,39)
InChIKeyKRCQNNOYUDRNEO-UHFFFAOYSA-N
MW598.69 g/mol
LogP3.80
Rot. Bonds8

About N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide

N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (PubChem CID 10769852) has the molecular formula C30H30N8O4S and a molecular weight of 598.69 g/mol. Its IUPAC name is N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
PubChem CID10769852
Molecular FormulaC30H30N8O4S
Molecular Weight598.69 g/mol
Exact Mass598.21
IUPAC NameN-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
SMILESCc1cc(-c2ccccc2S(=O)(=O)NC(C)(C)C)ccc1NC(=O)C1(Cn2cnnn2)CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C30H30N8O4S/c1-20-14-22(24-10-5-6-11-27(24)43(40,41)35-29(2,3)4)12-13-25(20)33-28(39)30(18-38-19-32-36-37-38)16-26(34-42-30)23-9-7-8-21(15-23)17-31/h5-15,19,35H,16,18H2,1-4H3,(H,33,39)
InChIKeyKRCQNNOYUDRNEO-UHFFFAOYSA-N
XLogP3.80
TPSA164.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (CID 10769852) is N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is Cc1cc(-c2ccccc2S(=O)(=O)NC(C)(C)C)ccc1NC(=O)C1(Cn2cnnn2)CC(c2cccc(C#N)c2)=NO1.
What is the InChIKey of N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The InChIKey is KRCQNNOYUDRNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O4S/c1-20-14-22(24-10-5-6-11-27(24)43(40,41)35-29(2,3)4)12-13-25(20)33-28(39)30(18-38-19-32-36-37-38)16-26(34-42-30)23-9-7-8-21(15-23)17-31/h5-15,19,35H,16,18H2,1-4H3,(H,33,39).
What are the key properties of N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide has a molecular weight of 598.69 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 10769852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).