4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide

C18H23N3O3S — CID 46995503

IUPAC4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)N(C)Cc2snnc2C)cc1C
InChIInChI=1S/C18H23N3O3S/c1-5-24-16-8-6-14(10-12(16)2)15(22)7-9-18(23)21(4)11-17-13(3)19-20-25-17/h6,8,10H,5,7,9,11H2,1-4H3
InChIKeyQWAUQUMPSFSUMI-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.18
Rot. Bonds8

About 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide

4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide (PubChem CID 46995503) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide
PubChem CID46995503
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)N(C)Cc2snnc2C)cc1C
InChIInChI=1S/C18H23N3O3S/c1-5-24-16-8-6-14(10-12(16)2)15(22)7-9-18(23)21(4)11-17-13(3)19-20-25-17/h6,8,10H,5,7,9,11H2,1-4H3
InChIKeyQWAUQUMPSFSUMI-UHFFFAOYSA-N
XLogP3.18
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide (CID 46995503) is 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide is CCOc1ccc(C(=O)CCC(=O)N(C)Cc2snnc2C)cc1C.
What is the InChIKey of 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide?
The InChIKey is QWAUQUMPSFSUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-5-24-16-8-6-14(10-12(16)2)15(22)7-9-18(23)21(4)11-17-13(3)19-20-25-17/h6,8,10H,5,7,9,11H2,1-4H3.
What are the key properties of 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide?
4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide has a molecular weight of 361.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-4-oxobutanamide is sourced from PubChem (CID 46995503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).