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

C27H27N3O4S — CID 26355684

IUPACN-[2-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
SMILESCOc1cc(/C=C/CN(C)Cc2nc(-c3ccccc3NC(=O)c3ccsc3)oc2C)ccc1O
InChIInChI=1S/C27H27N3O4S/c1-18-23(16-30(2)13-6-7-19-10-11-24(31)25(15-19)33-3)29-27(34-18)21-8-4-5-9-22(21)28-26(32)20-12-14-35-17-20/h4-12,14-15,17,31H,13,16H2,1-3H3,(H,28,32)/b7-6+
InChIKeyJCQLWTJIVIRTQI-VOTSOKGWSA-N
MW489.60 g/mol
LogP5.82
Rot. Bonds9

About 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

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 (PubChem CID 26355684) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
PubChem CID26355684
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-[2-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
SMILESCOc1cc(/C=C/CN(C)Cc2nc(-c3ccccc3NC(=O)c3ccsc3)oc2C)ccc1O
InChIInChI=1S/C27H27N3O4S/c1-18-23(16-30(2)13-6-7-19-10-11-24(31)25(15-19)33-3)29-27(34-18)21-8-4-5-9-22(21)28-26(32)20-12-14-35-17-20/h4-12,14-15,17,31H,13,16H2,1-3H3,(H,28,32)/b7-6+
InChIKeyJCQLWTJIVIRTQI-VOTSOKGWSA-N
XLogP5.82
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[2-[5-methyl-4-[[methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
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N-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylbenzenesulfonamide
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N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-2-thiophen-3-ylacetamide
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ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=C/CN(C)Cc2nc(-c3ccccc3NC(=O)c3ccsc3)oc2C)ccc1O.
What is the InChIKey of 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?
The InChIKey is JCQLWTJIVIRTQI-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-18-23(16-30(2)13-6-7-19-10-11-24(31)25(15-19)33-3)29-27(34-18)21-8-4-5-9-22(21)28-26(32)20-12-14-35-17-20/h4-12,14-15,17,31H,13,16H2,1-3H3,(H,28,32)/b7-6+.
What are the key properties of 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?
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 has a molecular weight of 489.60 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26355684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).