N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

C17H23N3O3S — CID 1086962

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C17H23N3O3S/c1-5-12(6-2)16(21)18-17-20-19-15(24-17)10-11-7-8-13(22-3)14(9-11)23-4/h7-9,12H,5-6,10H2,1-4H3,(H,18,20,21)
InChIKeyMQLVWXGRWIMCDN-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.52
Rot. Bonds8

About N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide (PubChem CID 1086962) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
PubChem CID1086962
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C17H23N3O3S/c1-5-12(6-2)16(21)18-17-20-19-15(24-17)10-11-7-8-13(22-3)14(9-11)23-4/h7-9,12H,5-6,10H2,1-4H3,(H,18,20,21)
InChIKeyMQLVWXGRWIMCDN-UHFFFAOYSA-N
XLogP3.52
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpentanamide
CID 4026988
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
(2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 1086948
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 155503297
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1095334
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3151641
2-(3,4-dimethoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17320259
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
CID 4175338
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1398370
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide
CID 45489482
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethoxypyridine-3-carboxamide
CID 162638617
(2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
CID 7322467

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide (CID 1086962) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The InChIKey is MQLVWXGRWIMCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-5-12(6-2)16(21)18-17-20-19-15(24-17)10-11-7-8-13(22-3)14(9-11)23-4/h7-9,12H,5-6,10H2,1-4H3,(H,18,20,21).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide has a molecular weight of 349.46 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 1086962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).