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

C17H23N3O2S — CID 20778405

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C17H23N3O2S/c1-6-13(22-12-9-7-8-11(2)10-12)14(21)18-16-20-19-15(23-16)17(3,4)5/h7-10,13H,6H2,1-5H3,(H,18,20,21)
InChIKeyKNVBONCPOMGZNF-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.94
Rot. Bonds5

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

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide (PubChem CID 20778405) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
PubChem CID20778405
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C17H23N3O2S/c1-6-13(22-12-9-7-8-11(2)10-12)14(21)18-16-20-19-15(23-16)17(3,4)5/h7-10,13H,6H2,1-5H3,(H,18,20,21)
InChIKeyKNVBONCPOMGZNF-UHFFFAOYSA-N
XLogP3.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
CID 20778440
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)-N-tert-butyl-2-(3-methylphenoxy)butanamide
CID 92672891
(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
4-tert-butyl-N-[3-[2-(3-methylphenoxy)butanoylamino]phenyl]benzamide
CID 17232344
(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
N-[4-[2-(3-methylphenoxy)butanoylamino]phenyl]benzamide
CID 17235402

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide (CID 20778405) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide is CCC(Oc1cccc(C)c1)C(=O)Nc1nnc(C(C)(C)C)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide?
The InChIKey is KNVBONCPOMGZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-6-13(22-12-9-7-8-11(2)10-12)14(21)18-16-20-19-15(23-16)17(3,4)5/h7-10,13H,6H2,1-5H3,(H,18,20,21).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide has a molecular weight of 333.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide is sourced from PubChem (CID 20778405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).