N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide

C21H25N3O5S — CID 42276743

IUPACN-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(CN(C)Cc2nc(-c3ccccc3NS(C)(=O)=O)oc2C)cc1O
InChIInChI=1S/C21H25N3O5S/c1-14-18(13-24(2)12-15-9-10-20(28-3)19(25)11-15)22-21(29-14)16-7-5-6-8-17(16)23-30(4,26)27/h5-11,23,25H,12-13H2,1-4H3
InChIKeyGOHAVZJQXQVFAL-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.37
Rot. Bonds8

About N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide

N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide (PubChem CID 42276743) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide
PubChem CID42276743
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(CN(C)Cc2nc(-c3ccccc3NS(C)(=O)=O)oc2C)cc1O
InChIInChI=1S/C21H25N3O5S/c1-14-18(13-24(2)12-15-9-10-20(28-3)19(25)11-15)22-21(29-14)16-7-5-6-8-17(16)23-30(4,26)27/h5-11,23,25H,12-13H2,1-4H3
InChIKeyGOHAVZJQXQVFAL-UHFFFAOYSA-N
XLogP3.37
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine
CID 25281519
N-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylbenzenesulfonamide
CID 53051082
N-[2-[5-methyl-4-[[methyl(6-methylhept-5-en-2-yl)amino]methyl]-1,3-oxazol-2-yl]phenyl]methanesulfonamide
CID 45172971
N-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N,4-dimethylbenzenesulfonamide
CID 53051081
1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine
CID 25281362
2-[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-(2-methylsulfonylethyl)acetamide
CID 110612399
N-[2-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
CID 26355684
3-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl-methylamino]propan-1-ol
CID 56745585
N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
CID 42376058
N-(2-methoxyphenyl)-2-[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110421860
N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110412894
N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
CID 42431882

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide (CID 42276743) is N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide is COc1ccc(CN(C)Cc2nc(-c3ccccc3NS(C)(=O)=O)oc2C)cc1O.
What is the InChIKey of N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide?
The InChIKey is GOHAVZJQXQVFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-14-18(13-24(2)12-15-9-10-20(28-3)19(25)11-15)22-21(29-14)16-7-5-6-8-17(16)23-30(4,26)27/h5-11,23,25H,12-13H2,1-4H3.
What are the key properties of N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide?
N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 42276743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).