N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide

C19H19N3O2S — CID 3430274

IUPACN-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1nnc(COc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-2-16(14-9-5-3-6-10-14)18(23)20-19-22-21-17(25-19)13-24-15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,20,22,23)
InChIKeyNAVDEUIOBCEVFP-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.25
Rot. Bonds7

About N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide

N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide (PubChem CID 3430274) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
PubChem CID3430274
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1nnc(COc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-2-16(14-9-5-3-6-10-14)18(23)20-19-22-21-17(25-19)13-24-15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,20,22,23)
InChIKeyNAVDEUIOBCEVFP-UHFFFAOYSA-N
XLogP4.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 2972072
2-phenyl-N-(1,3-thiazol-2-yl)butanamide
CID 2888884
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 68832393
2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 811180
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 805078
1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 2884307
(2S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide
CID 7263150
(2R)-2-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 1245081
1-(2-methoxyphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075779
(2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 2218642
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272

Frequently Asked Questions

What is the IUPAC name of N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
The IUPAC name of N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide (CID 3430274) is N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide.
What is the SMILES notation for N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
The canonical SMILES for N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide is CCC(C(=O)Nc1nnc(COc2ccccc2)s1)c1ccccc1.
What is the InChIKey of N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
The InChIKey is NAVDEUIOBCEVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-16(14-9-5-3-6-10-14)18(23)20-19-22-21-17(25-19)13-24-15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,20,22,23).
What are the key properties of N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide has a molecular weight of 353.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide is sourced from PubChem (CID 3430274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).