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

C22H25Cl2N3O2S — CID 142787556

IUPAC5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESCCCCC1(c2nnc(-c3cc(C)c(OC)c(C)c3)s2)C=CC(Cl)=C(C(N)=O)C1Cl
InChIInChI=1S/C22H25Cl2N3O2S/c1-5-6-8-22(9-7-15(23)16(18(22)24)19(25)28)21-27-26-20(30-21)14-10-12(2)17(29-4)13(3)11-14/h7,9-11,18H,5-6,8H2,1-4H3,(H2,25,28)
InChIKeyNUTPEMMHGNIFCF-UHFFFAOYSA-N
MW466.43 g/mol
LogP5.41
Rot. Bonds7

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

5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 142787556) has the molecular formula C22H25Cl2N3O2S and a molecular weight of 466.43 g/mol. Its IUPAC name is 5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID142787556
Molecular FormulaC22H25Cl2N3O2S
Molecular Weight466.43 g/mol
Exact Mass465.10
IUPAC Name5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESCCCCC1(c2nnc(-c3cc(C)c(OC)c(C)c3)s2)C=CC(Cl)=C(C(N)=O)C1Cl
InChIInChI=1S/C22H25Cl2N3O2S/c1-5-6-8-22(9-7-15(23)16(18(22)24)19(25)28)21-27-26-20(30-21)14-10-12(2)17(29-4)13(3)11-14/h7,9-11,18H,5-6,8H2,1-4H3,(H2,25,28)
InChIKeyNUTPEMMHGNIFCF-UHFFFAOYSA-N
XLogP5.41
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide (CID 142787556) is 5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide is CCCCC1(c2nnc(-c3cc(C)c(OC)c(C)c3)s2)C=CC(Cl)=C(C(N)=O)C1Cl.
What is the InChIKey of 5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is NUTPEMMHGNIFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2S/c1-5-6-8-22(9-7-15(23)16(18(22)24)19(25)28)21-27-26-20(30-21)14-10-12(2)17(29-4)13(3)11-14/h7,9-11,18H,5-6,8H2,1-4H3,(H2,25,28).
What are the key properties of 5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide?
5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 466.43 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,6-dichloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142787556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).