N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide

C21H23N3O3S — CID 17321306

IUPACN-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1nnc(CCc2ccc(OC)cc2)s1
InChIInChI=1S/C21H23N3O3S/c1-3-18(27-17-7-5-4-6-8-17)20(25)22-21-24-23-19(28-21)14-11-15-9-12-16(26-2)13-10-15/h4-10,12-13,18H,3,11,14H2,1-2H3,(H,22,24,25)
InChIKeyCLXWGRVKYGQYQL-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.13
Rot. Bonds9

About N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide

N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide (PubChem CID 17321306) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide.

Molecular Properties

Compound NameN-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide
PubChem CID17321306
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1nnc(CCc2ccc(OC)cc2)s1
InChIInChI=1S/C21H23N3O3S/c1-3-18(27-17-7-5-4-6-8-17)20(25)22-21-24-23-19(28-21)14-11-15-9-12-16(26-2)13-10-15/h4-10,12-13,18H,3,11,14H2,1-2H3,(H,22,24,25)
InChIKeyCLXWGRVKYGQYQL-UHFFFAOYSA-N
XLogP4.13
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide
CID 7263150
(2S)-2-phenoxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7322515
(2S)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991426
2-ethyl-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]hexanamide
CID 17320485
2-phenoxy-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 17321307
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)butanamide
CID 133210668
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 2948680
(2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100721792
2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133163990
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
(2S)-2-(4-methoxyphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100601405
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3151641

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide?
The IUPAC name of N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide (CID 17321306) is N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide.
What is the SMILES notation for N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide?
The canonical SMILES for N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide is CCC(Oc1ccccc1)C(=O)Nc1nnc(CCc2ccc(OC)cc2)s1.
What is the InChIKey of N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide?
The InChIKey is CLXWGRVKYGQYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-18(27-17-7-5-4-6-8-17)20(25)22-21-24-23-19(28-21)14-11-15-9-12-16(26-2)13-10-15/h4-10,12-13,18H,3,11,14H2,1-2H3,(H,22,24,25).
What are the key properties of N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide?
N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide has a molecular weight of 397.50 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide is sourced from PubChem (CID 17321306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).