(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide

C17H23N3O2S2 — CID 100724473

IUPAC(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Oc1ccc(C)cc1)C(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C17H23N3O2S2/c1-5-14(22-13-8-6-12(4)7-9-13)15(21)18-16-19-20-17(24-16)23-10-11(2)3/h6-9,11,14H,5,10H2,1-4H3,(H,18,19,21)/t14-/m0/s1
InChIKeyKJDRGZVMVGITGL-AWEZNQCLSA-N
MW365.52 g/mol
LogP4.39
Rot. Bonds8

About (2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide

(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 100724473) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID100724473
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Oc1ccc(C)cc1)C(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C17H23N3O2S2/c1-5-14(22-13-8-6-12(4)7-9-13)15(21)18-16-19-20-17(24-16)23-10-11(2)3/h6-9,11,14H,5,10H2,1-4H3,(H,18,19,21)/t14-/m0/s1
InChIKeyKJDRGZVMVGITGL-AWEZNQCLSA-N
XLogP4.39
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133184293
(2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100584148
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide
CID 133184399
(2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100722587
2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210191
(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
(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100584231
2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133163990
(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 1252669
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)butanamide
CID 133210668
2-(4-ethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133235749

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 100724473) is (2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide is CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1nnc(SCC(C)C)s1.
What is the InChIKey of (2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is KJDRGZVMVGITGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-5-14(22-13-8-6-12(4)7-9-13)15(21)18-16-19-20-17(24-16)23-10-11(2)3/h6-9,11,14H,5,10H2,1-4H3,(H,18,19,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 365.52 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 100724473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).