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

C22H22ClN3O2S — CID 123226476

IUPAC2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide
SMILESC=CCOc1c(C)cc(-c2nnc(CCNC(=O)c3ccccc3Cl)s2)cc1C
InChIInChI=1S/C22H22ClN3O2S/c1-4-11-28-20-14(2)12-16(13-15(20)3)22-26-25-19(29-22)9-10-24-21(27)17-7-5-6-8-18(17)23/h4-8,12-13H,1,9-11H2,2-3H3,(H,24,27)
InChIKeyLXPOJAZYHVAMBL-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.01
Rot. Bonds8

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

2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide (PubChem CID 123226476) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide
PubChem CID123226476
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide
SMILESC=CCOc1c(C)cc(-c2nnc(CCNC(=O)c3ccccc3Cl)s2)cc1C
InChIInChI=1S/C22H22ClN3O2S/c1-4-11-28-20-14(2)12-16(13-15(20)3)22-26-25-19(29-22)9-10-24-21(27)17-7-5-6-8-18(17)23/h4-8,12-13H,1,9-11H2,2-3H3,(H,24,27)
InChIKeyLXPOJAZYHVAMBL-UHFFFAOYSA-N
XLogP5.01
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide (CID 123226476) is 2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide is C=CCOc1c(C)cc(-c2nnc(CCNC(=O)c3ccccc3Cl)s2)cc1C.
What is the InChIKey of 2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The InChIKey is LXPOJAZYHVAMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-4-11-28-20-14(2)12-16(13-15(20)3)22-26-25-19(29-22)9-10-24-21(27)17-7-5-6-8-18(17)23/h4-8,12-13H,1,9-11H2,2-3H3,(H,24,27).
What are the key properties of 2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide has a molecular weight of 427.96 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[5-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 123226476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).