2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide

C27H34N4O5S — CID 46176159

IUPAC2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)NCc3ccc(CN4CCCC4)cc3)co2)c(C)c1
InChIInChI=1S/C27H34N4O5S/c1-19-13-23(35-4)14-20(2)26(19)37(33,34)30(3)17-25-29-24(18-36-25)27(32)28-15-21-7-9-22(10-8-21)16-31-11-5-6-12-31/h7-10,13-14,18H,5-6,11-12,15-17H2,1-4H3,(H,28,32)
InChIKeyKEGYPPIXHRDXJV-UHFFFAOYSA-N
MW526.66 g/mol
LogP3.65
Rot. Bonds10

About 2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide

2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 46176159) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID46176159
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)NCc3ccc(CN4CCCC4)cc3)co2)c(C)c1
InChIInChI=1S/C27H34N4O5S/c1-19-13-23(35-4)14-20(2)26(19)37(33,34)30(3)17-25-29-24(18-36-25)27(32)28-15-21-7-9-22(10-8-21)16-31-11-5-6-12-31/h7-10,13-14,18H,5-6,11-12,15-17H2,1-4H3,(H,28,32)
InChIKeyKEGYPPIXHRDXJV-UHFFFAOYSA-N
XLogP3.65
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 123345231
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 58393285
5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 123840592
N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 58393103
2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]methyl]-N-methyl-1,3-oxazole-4-carboxamide;2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 87089605
5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide
CID 58392981
4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide
CID 87358381
N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 46175992
1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 58393307
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 46175985
2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide
CID 46175908
4-methoxy-N-[[5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67330307

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide (CID 46176159) is 2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)NCc3ccc(CN4CCCC4)cc3)co2)c(C)c1.
What is the InChIKey of 2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is KEGYPPIXHRDXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-19-13-23(35-4)14-20(2)26(19)37(33,34)30(3)17-25-29-24(18-36-25)27(32)28-15-21-7-9-22(10-8-21)16-31-11-5-6-12-31/h7-10,13-14,18H,5-6,11-12,15-17H2,1-4H3,(H,28,32).
What are the key properties of 2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 526.66 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46176159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).