N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide

C24H21N5O3S — CID 16646652

IUPACN-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1
InChIInChI=1S/C24H21N5O3S/c1-29(17-18-6-3-2-4-7-18)33(30,31)21-11-9-20(10-12-21)23-28-22(14-25)24(32-23)27-16-19-8-5-13-26-15-19/h2-13,15,27H,16-17H2,1H3
InChIKeyYALLZDBVXRNEPT-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.04
Rot. Bonds8

About N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide

N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide (PubChem CID 16646652) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide
PubChem CID16646652
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC NameN-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1
InChIInChI=1S/C24H21N5O3S/c1-29(17-18-6-3-2-4-7-18)33(30,31)21-11-9-20(10-12-21)23-28-22(14-25)24(32-23)27-16-19-8-5-13-26-15-19/h2-13,15,27H,16-17H2,1H3
InChIKeyYALLZDBVXRNEPT-UHFFFAOYSA-N
XLogP4.04
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 3583133
4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646253
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 40632224
4-[4-cyano-5-(2-methoxyethylamino)-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 16646185
2-(4-methoxyphenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 17012723
4-[4-cyano-5-(2-methoxyethylamino)-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646235
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86922552
2-[(4-methylphenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 1080223
2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 6200318
2-[2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4750462
2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
CID 43471408
benzyl N-(4-cyano-2-pyridin-3-yl-1,3-oxazol-5-yl)carbamate
CID 135394527

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide (CID 16646652) is N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1.
What is the InChIKey of N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is YALLZDBVXRNEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-29(17-18-6-3-2-4-7-18)33(30,31)21-11-9-20(10-12-21)23-28-22(14-25)24(32-23)27-16-19-8-5-13-26-15-19/h2-13,15,27H,16-17H2,1H3.
What are the key properties of N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide?
N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 459.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 16646652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).