2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C16H21N3O3S2 — CID 133163990

IUPAC2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Oc1ccc(OC)cc1)C(=O)Nc1nnc(SC(C)C)s1
InChIInChI=1S/C16H21N3O3S2/c1-5-13(22-12-8-6-11(21-4)7-9-12)14(20)17-15-18-19-16(24-15)23-10(2)3/h6-10,13H,5H2,1-4H3,(H,17,18,20)
InChIKeyJRKAEDDWVLJDLC-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.84
Rot. Bonds8

About 2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 133163990) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID133163990
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Oc1ccc(OC)cc1)C(=O)Nc1nnc(SC(C)C)s1
InChIInChI=1S/C16H21N3O3S2/c1-5-13(22-12-8-6-11(21-4)7-9-12)14(20)17-15-18-19-16(24-15)23-10(2)3/h6-10,13H,5H2,1-4H3,(H,17,18,20)
InChIKeyJRKAEDDWVLJDLC-UHFFFAOYSA-N
XLogP3.84
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-2-yloxy-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133199985
(2S)-2-(4-methoxyphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100601405
2-(2-fluorophenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133184799
2-(4-ethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133235749
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)butanamide
CID 133210668
(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100724473
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide
CID 100633655
2-(4-fluorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133184293
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxybutanamide
CID 133235269
2-(4-methylphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202119
(2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100721792

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 133163990) is 2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Oc1ccc(OC)cc1)C(=O)Nc1nnc(SC(C)C)s1.
What is the InChIKey of 2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is JRKAEDDWVLJDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-5-13(22-12-8-6-11(21-4)7-9-12)14(20)17-15-18-19-16(24-15)23-10(2)3/h6-10,13H,5H2,1-4H3,(H,17,18,20).
What are the key properties of 2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 367.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 133163990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).