methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate

C28H26N4O5S — CID 57490692

IUPACmethyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(COc2nc(-c3ccc(N4CCOCC4)cc3)cc(-c3oc(C)nc3C)c2C#N)s1
InChIInChI=1S/C28H26N4O5S/c1-17-26(37-18(2)30-17)22-14-24(19-4-6-20(7-5-19)32-10-12-35-13-11-32)31-27(23(22)15-29)36-16-21-8-9-25(38-21)28(33)34-3/h4-9,14H,10-13,16H2,1-3H3
InChIKeyRPVRLCJACJQQAZ-UHFFFAOYSA-N
MW530.61 g/mol
LogP5.16
Rot. Bonds7

About methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate

methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 57490692) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
PubChem CID57490692
Molecular FormulaC28H26N4O5S
Molecular Weight530.61 g/mol
Exact Mass530.16
IUPAC Namemethyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(COc2nc(-c3ccc(N4CCOCC4)cc3)cc(-c3oc(C)nc3C)c2C#N)s1
InChIInChI=1S/C28H26N4O5S/c1-17-26(37-18(2)30-17)22-14-24(19-4-6-20(7-5-19)32-10-12-35-13-11-32)31-27(23(22)15-29)36-16-21-8-9-25(38-21)28(33)34-3/h4-9,14H,10-13,16H2,1-3H3
InChIKeyRPVRLCJACJQQAZ-UHFFFAOYSA-N
XLogP5.16
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate (CID 57490692) is methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate is COC(=O)c1ccc(COc2nc(-c3ccc(N4CCOCC4)cc3)cc(-c3oc(C)nc3C)c2C#N)s1.
What is the InChIKey of methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is RPVRLCJACJQQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-17-26(37-18(2)30-17)22-14-24(19-4-6-20(7-5-19)32-10-12-35-13-11-32)31-27(23(22)15-29)36-16-21-8-9-25(38-21)28(33)34-3/h4-9,14H,10-13,16H2,1-3H3.
What are the key properties of methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 530.61 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 57490692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).