4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C22H23Cl2N3O2S — CID 142787575

IUPAC4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCc1cc(Cl)c(C(N)=O)c(Cl)c1-c1nnc(-c2cc(C)c(OC)c(C)c2)s1
InChIInChI=1S/C22H23Cl2N3O2S/c1-5-6-7-13-10-15(23)17(20(25)28)18(24)16(13)22-27-26-21(30-22)14-8-11(2)19(29-4)12(3)9-14/h8-10H,5-7H2,1-4H3,(H2,25,28)
InChIKeyDLFRCSYRTFLNIV-UHFFFAOYSA-N
MW464.42 g/mol
LogP6.25
Rot. Bonds7

About 4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 142787575) has the molecular formula C22H23Cl2N3O2S and a molecular weight of 464.42 g/mol. Its IUPAC name is 4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID142787575
Molecular FormulaC22H23Cl2N3O2S
Molecular Weight464.42 g/mol
Exact Mass463.09
IUPAC Name4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCc1cc(Cl)c(C(N)=O)c(Cl)c1-c1nnc(-c2cc(C)c(OC)c(C)c2)s1
InChIInChI=1S/C22H23Cl2N3O2S/c1-5-6-7-13-10-15(23)17(20(25)28)18(24)16(13)22-27-26-21(30-22)14-8-11(2)19(29-4)12(3)9-14/h8-10H,5-7H2,1-4H3,(H2,25,28)
InChIKeyDLFRCSYRTFLNIV-UHFFFAOYSA-N
XLogP6.25
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 142787575) is 4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCc1cc(Cl)c(C(N)=O)c(Cl)c1-c1nnc(-c2cc(C)c(OC)c(C)c2)s1.
What is the InChIKey of 4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is DLFRCSYRTFLNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2S/c1-5-6-7-13-10-15(23)17(20(25)28)18(24)16(13)22-27-26-21(30-22)14-8-11(2)19(29-4)12(3)9-14/h8-10H,5-7H2,1-4H3,(H2,25,28).
What are the key properties of 4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 464.42 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,6-dichloro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 142787575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).