N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide

C13H16N4O2S — CID 20778440

IUPACN-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)Nc1nnc(N)s1
InChIInChI=1S/C13H16N4O2S/c1-3-10(19-9-6-4-5-8(2)7-9)11(18)15-13-17-16-12(14)20-13/h4-7,10H,3H2,1-2H3,(H2,14,16)(H,15,17,18)
InChIKeyGQRATOQKWKREIK-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.22
Rot. Bonds5

About N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide

N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide (PubChem CID 20778440) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
PubChem CID20778440
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)Nc1nnc(N)s1
InChIInChI=1S/C13H16N4O2S/c1-3-10(19-9-6-4-5-8(2)7-9)11(18)15-13-17-16-12(14)20-13/h4-7,10H,3H2,1-2H3,(H2,14,16)(H,15,17,18)
InChIKeyGQRATOQKWKREIK-UHFFFAOYSA-N
XLogP2.22
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
CID 20778405
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)butanamide
CID 133235523
(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100503706
2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide
CID 20778404
(2S)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991426
2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 4929418
2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133162555
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide
CID 100633655
(2S)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579555
2-(3-methylphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189216
(2R)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579556
(2R)-2-(3-methylphenoxy)-N-(2-phenoxyphenyl)butanamide
CID 28573798

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide?
The IUPAC name of N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide (CID 20778440) is N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide?
The canonical SMILES for N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide is CCC(Oc1cccc(C)c1)C(=O)Nc1nnc(N)s1.
What is the InChIKey of N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide?
The InChIKey is GQRATOQKWKREIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-10(19-9-6-4-5-8(2)7-9)11(18)15-13-17-16-12(14)20-13/h4-7,10H,3H2,1-2H3,(H2,14,16)(H,15,17,18).
What are the key properties of N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide?
N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide has a molecular weight of 292.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide is sourced from PubChem (CID 20778440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).