2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide

C23H24ClN3O2S — CID 123826994

IUPAC2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide
SMILESC=CCOc1c(C)cc(-c2nnc(CCCNC(=O)c3ccccc3Cl)s2)cc1C
InChIInChI=1S/C23H24ClN3O2S/c1-4-12-29-21-15(2)13-17(14-16(21)3)23-27-26-20(30-23)10-7-11-25-22(28)18-8-5-6-9-19(18)24/h4-6,8-9,13-14H,1,7,10-12H2,2-3H3,(H,25,28)
InChIKeyHIXONSYXYFCESE-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.40
Rot. Bonds9

About 2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide

2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide (PubChem CID 123826994) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide
PubChem CID123826994
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide
SMILESC=CCOc1c(C)cc(-c2nnc(CCCNC(=O)c3ccccc3Cl)s2)cc1C
InChIInChI=1S/C23H24ClN3O2S/c1-4-12-29-21-15(2)13-17(14-16(21)3)23-27-26-20(30-23)10-7-11-25-22(28)18-8-5-6-9-19(18)24/h4-6,8-9,13-14H,1,7,10-12H2,2-3H3,(H,25,28)
InChIKeyHIXONSYXYFCESE-UHFFFAOYSA-N
XLogP5.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide (CID 123826994) is 2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide is C=CCOc1c(C)cc(-c2nnc(CCCNC(=O)c3ccccc3Cl)s2)cc1C.
What is the InChIKey of 2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide?
The InChIKey is HIXONSYXYFCESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-4-12-29-21-15(2)13-17(14-16(21)3)23-27-26-20(30-23)10-7-11-25-22(28)18-8-5-6-9-19(18)24/h4-6,8-9,13-14H,1,7,10-12H2,2-3H3,(H,25,28).
What are the key properties of 2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide?
2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide has a molecular weight of 441.98 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]propyl]benzamide is sourced from PubChem (CID 123826994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).