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

C16H20ClN3O2S2 — CID 133210191

IUPAC2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(Oc1cccc(Cl)c1)C(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C16H20ClN3O2S2/c1-4-13(22-12-7-5-6-11(17)8-12)14(21)18-15-19-20-16(24-15)23-9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19,21)
InChIKeyQYFJITHDOTYMNW-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.74
Rot. Bonds8

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

2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 133210191) has the molecular formula C16H20ClN3O2S2 and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID133210191
Molecular FormulaC16H20ClN3O2S2
Molecular Weight385.94 g/mol
Exact Mass385.07
IUPAC Name2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(Oc1cccc(Cl)c1)C(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C16H20ClN3O2S2/c1-4-13(22-12-7-5-6-11(17)8-12)14(21)18-15-19-20-16(24-15)23-9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19,21)
InChIKeyQYFJITHDOTYMNW-UHFFFAOYSA-N
XLogP4.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.74
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

(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100724473
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-(3-methoxyphenoxy)butanamide
CID 100633655
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
(2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100722587
(2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100584148
(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100584231
(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100503706
(2S)-2-(3-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide
CID 92682680
2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219396
2-naphthalen-2-yloxy-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133199985
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide
CID 18864548

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 133210191) is 2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide is CCC(Oc1cccc(Cl)c1)C(=O)Nc1nnc(SCC(C)C)s1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is QYFJITHDOTYMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S2/c1-4-13(22-12-7-5-6-11(17)8-12)14(21)18-15-19-20-16(24-15)23-9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19,21).
What are the key properties of 2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 385.94 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 133210191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).