4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C22H24ClN3O2S — CID 142787551

IUPAC4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCc1ccc(C(N)=O)c(Cl)c1-c1nnc(-c2cc(C)c(OC)c(C)c2)s1
InChIInChI=1S/C22H24ClN3O2S/c1-5-6-7-14-8-9-16(20(24)27)18(23)17(14)22-26-25-21(29-22)15-10-12(2)19(28-4)13(3)11-15/h8-11H,5-7H2,1-4H3,(H2,24,27)
InChIKeyKKKGLHRSIGUOBF-UHFFFAOYSA-N
MW429.97 g/mol
LogP5.59
Rot. Bonds7

About 4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 142787551) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is 4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID142787551
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC Name4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCc1ccc(C(N)=O)c(Cl)c1-c1nnc(-c2cc(C)c(OC)c(C)c2)s1
InChIInChI=1S/C22H24ClN3O2S/c1-5-6-7-14-8-9-16(20(24)27)18(23)17(14)22-26-25-21(29-22)15-10-12(2)19(28-4)13(3)11-15/h8-11H,5-7H2,1-4H3,(H2,24,27)
InChIKeyKKKGLHRSIGUOBF-UHFFFAOYSA-N
XLogP5.59
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 142787551) is 4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCc1ccc(C(N)=O)c(Cl)c1-c1nnc(-c2cc(C)c(OC)c(C)c2)s1.
What is the InChIKey of 4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KKKGLHRSIGUOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-5-6-7-14-8-9-16(20(24)27)18(23)17(14)22-26-25-21(29-22)15-10-12(2)19(28-4)13(3)11-15/h8-11H,5-7H2,1-4H3,(H2,24,27).
What are the key properties of 4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 429.97 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-chloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 142787551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).