5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C27H35N5O5S — CID 46175208

IUPAC5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)N(C)Cc3cccc(CN4CCCC4)c3)no2)c(C)c1
InChIInChI=1S/C27H35N5O5S/c1-19-13-23(36-5)14-20(2)25(19)38(34,35)31(4)18-24-28-26(29-37-24)27(33)30(3)16-21-9-8-10-22(15-21)17-32-11-6-7-12-32/h8-10,13-15H,6-7,11-12,16-18H2,1-5H3
InChIKeyIOTLQNCRDWUEIB-UHFFFAOYSA-N
MW541.67 g/mol
LogP3.38
Rot. Bonds10

About 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 46175208) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID46175208
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Name5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)N(C)Cc3cccc(CN4CCCC4)c3)no2)c(C)c1
InChIInChI=1S/C27H35N5O5S/c1-19-13-23(36-5)14-20(2)25(19)38(34,35)31(4)18-24-28-26(29-37-24)27(33)30(3)16-21-9-8-10-22(15-21)17-32-11-6-7-12-32/h8-10,13-15H,6-7,11-12,16-18H2,1-5H3
InChIKeyIOTLQNCRDWUEIB-UHFFFAOYSA-N
XLogP3.38
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 46175208) is 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)N(C)Cc3cccc(CN4CCCC4)c3)no2)c(C)c1.
What is the InChIKey of 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is IOTLQNCRDWUEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-19-13-23(36-5)14-20(2)25(19)38(34,35)31(4)18-24-28-26(29-37-24)27(33)30(3)16-21-9-8-10-22(15-21)17-32-11-6-7-12-32/h8-10,13-15H,6-7,11-12,16-18H2,1-5H3.
What are the key properties of 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 541.67 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 46175208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).