5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene

C27H31FN2O4S — CID 145494834

IUPAC5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene
SMILESCCCN(C(C)=O)c1cc(C)c(C(=O)NCc2ccc3c(c2)OCO3)s1.CCc1ccc(F)cc1
InChIInChI=1S/C19H22N2O4S.C8H9F/c1-4-7-21(13(3)22)17-8-12(2)18(26-17)19(23)20-10-14-5-6-15-16(9-14)25-11-24-15;1-2-7-3-5-8(9)6-4-7/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,20,23);3-6H,2H2,1H3
InChIKeyLRLKOVOJIBVSIS-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.87
Rot. Bonds7

About 5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene

5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene (PubChem CID 145494834) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is 5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene.

Molecular Properties

Compound Name5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene
PubChem CID145494834
Molecular FormulaC27H31FN2O4S
Molecular Weight498.62 g/mol
Exact Mass498.20
IUPAC Name5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene
SMILESCCCN(C(C)=O)c1cc(C)c(C(=O)NCc2ccc3c(c2)OCO3)s1.CCc1ccc(F)cc1
InChIInChI=1S/C19H22N2O4S.C8H9F/c1-4-7-21(13(3)22)17-8-12(2)18(26-17)19(23)20-10-14-5-6-15-16(9-14)25-11-24-15;1-2-7-3-5-8(9)6-4-7/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,20,23);3-6H,2H2,1H3
InChIKeyLRLKOVOJIBVSIS-UHFFFAOYSA-N
XLogP5.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide
CID 145494835
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897737
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944521
N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-2-methylquinoline-3-carboxamide
CID 4732120
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33394339
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8869235
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide
CID 9035628
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113121090
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)acetamide
CID 56781359

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene?
The IUPAC name of 5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene (CID 145494834) is 5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene.
What is the SMILES notation for 5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene?
The canonical SMILES for 5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene is CCCN(C(C)=O)c1cc(C)c(C(=O)NCc2ccc3c(c2)OCO3)s1.CCc1ccc(F)cc1.
What is the InChIKey of 5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene?
The InChIKey is LRLKOVOJIBVSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S.C8H9F/c1-4-7-21(13(3)22)17-8-12(2)18(26-17)19(23)20-10-14-5-6-15-16(9-14)25-11-24-15;1-2-7-3-5-8(9)6-4-7/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,20,23);3-6H,2H2,1H3.
What are the key properties of 5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene?
5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene has a molecular weight of 498.62 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[acetyl(propyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-methylthiophene-2-carboxamide;1-ethyl-4-fluorobenzene is sourced from PubChem (CID 145494834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).