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

C23H27N3O3S — CID 142787569

IUPAC4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCc1ccc(C(N)=O)c(OC)c1-c1nnc(-c2cc(C)c(OC)c(C)c2)s1
InChIInChI=1S/C23H27N3O3S/c1-6-7-8-15-9-10-17(21(24)27)20(29-5)18(15)23-26-25-22(30-23)16-11-13(2)19(28-4)14(3)12-16/h9-12H,6-8H2,1-5H3,(H2,24,27)
InChIKeyBZIFTICEPHNKRP-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.95
Rot. Bonds8

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

4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 142787569) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID142787569
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCc1ccc(C(N)=O)c(OC)c1-c1nnc(-c2cc(C)c(OC)c(C)c2)s1
InChIInChI=1S/C23H27N3O3S/c1-6-7-8-15-9-10-17(21(24)27)20(29-5)18(15)23-26-25-22(30-23)16-11-13(2)19(28-4)14(3)12-16/h9-12H,6-8H2,1-5H3,(H2,24,27)
InChIKeyBZIFTICEPHNKRP-UHFFFAOYSA-N
XLogP4.95
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 142787569) is 4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCc1ccc(C(N)=O)c(OC)c1-c1nnc(-c2cc(C)c(OC)c(C)c2)s1.
What is the InChIKey of 4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BZIFTICEPHNKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-6-7-8-15-9-10-17(21(24)27)20(29-5)18(15)23-26-25-22(30-23)16-11-13(2)19(28-4)14(3)12-16/h9-12H,6-8H2,1-5H3,(H2,24,27).
What are the key properties of 4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 425.55 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-methoxy-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 142787569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).