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

C16H18ClN3O2S — CID 2669846

IUPAC4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCc1cc(OCCCC(=O)Nc2nnc(C3CC3)s2)ccc1Cl
InChIInChI=1S/C16H18ClN3O2S/c1-10-9-12(6-7-13(10)17)22-8-2-3-14(21)18-16-20-19-15(23-16)11-4-5-11/h6-7,9,11H,2-5,8H2,1H3,(H,18,20,21)
InChIKeyWXJATNJPEOEDOB-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.18
Rot. Bonds7

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

4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 2669846) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID2669846
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCc1cc(OCCCC(=O)Nc2nnc(C3CC3)s2)ccc1Cl
InChIInChI=1S/C16H18ClN3O2S/c1-10-9-12(6-7-13(10)17)22-8-2-3-14(21)18-16-20-19-15(23-16)11-4-5-11/h6-7,9,11H,2-5,8H2,1H3,(H,18,20,21)
InChIKeyWXJATNJPEOEDOB-UHFFFAOYSA-N
XLogP4.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide (CID 2669846) is 4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide is Cc1cc(OCCCC(=O)Nc2nnc(C3CC3)s2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is WXJATNJPEOEDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-10-9-12(6-7-13(10)17)22-8-2-3-14(21)18-16-20-19-15(23-16)11-4-5-11/h6-7,9,11H,2-5,8H2,1H3,(H,18,20,21).
What are the key properties of 4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide?
4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 351.86 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 2669846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).