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

C28H36N4O5S — CID 123345231

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCc2nc(C(=O)NCc3cccc(CN4CCCC4)c3)co2)c(C)c1
InChIInChI=1S/C28H36N4O5S/c1-20-14-24(36-4)15-21(2)27(20)38(34,35)31(3)13-10-26-30-25(19-37-26)28(33)29-17-22-8-7-9-23(16-22)18-32-11-5-6-12-32/h7-9,14-16,19H,5-6,10-13,17-18H2,1-4H3,(H,29,33)
InChIKeyKWIFCTFDQIDCRS-UHFFFAOYSA-N
MW540.69 g/mol
LogP3.69
Rot. Bonds11

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

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 123345231) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID123345231
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCc2nc(C(=O)NCc3cccc(CN4CCCC4)c3)co2)c(C)c1
InChIInChI=1S/C28H36N4O5S/c1-20-14-24(36-4)15-21(2)27(20)38(34,35)31(3)13-10-26-30-25(19-37-26)28(33)29-17-22-8-7-9-23(16-22)18-32-11-5-6-12-32/h7-9,14-16,19H,5-6,10-13,17-18H2,1-4H3,(H,29,33)
InChIKeyKWIFCTFDQIDCRS-UHFFFAOYSA-N
XLogP3.69
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide (CID 123345231) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)CCc2nc(C(=O)NCc3cccc(CN4CCCC4)c3)co2)c(C)c1.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is KWIFCTFDQIDCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-20-14-24(36-4)15-21(2)27(20)38(34,35)31(3)13-10-26-30-25(19-37-26)28(33)29-17-22-8-7-9-23(16-22)18-32-11-5-6-12-32/h7-9,14-16,19H,5-6,10-13,17-18H2,1-4H3,(H,29,33).
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 123345231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).