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

C22H26ClN3O2S — CID 142787543

IUPAC5-butyl-6-chloro-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=C(C(N)=O)C1Cl
InChIInChI=1S/C22H26ClN3O2S/c1-5-6-9-22(10-7-8-16(18(22)23)19(24)27)21-26-25-20(29-21)15-11-13(2)17(28-4)14(3)12-15/h7-8,10-12,18H,5-6,9H2,1-4H3,(H2,24,27)
InChIKeyICUVTDAQVCRXEU-UHFFFAOYSA-N
MW431.99 g/mol
LogP4.85
Rot. Bonds7

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

5-butyl-6-chloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 142787543) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 5-butyl-6-chloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-butyl-6-chloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID142787543
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name5-butyl-6-chloro-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=C(C(N)=O)C1Cl
InChIInChI=1S/C22H26ClN3O2S/c1-5-6-9-22(10-7-8-16(18(22)23)19(24)27)21-26-25-20(29-21)15-11-13(2)17(28-4)14(3)12-15/h7-8,10-12,18H,5-6,9H2,1-4H3,(H2,24,27)
InChIKeyICUVTDAQVCRXEU-UHFFFAOYSA-N
XLogP4.85
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.85
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-6-chloro-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-6-chloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide (CID 142787543) is 5-butyl-6-chloro-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-6-chloro-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-6-chloro-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=C(C(N)=O)C1Cl.
What is the InChIKey of 5-butyl-6-chloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is ICUVTDAQVCRXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-5-6-9-22(10-7-8-16(18(22)23)19(24)27)21-26-25-20(29-21)15-11-13(2)17(28-4)14(3)12-15/h7-8,10-12,18H,5-6,9H2,1-4H3,(H2,24,27).
What are the key properties of 5-butyl-6-chloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide?
5-butyl-6-chloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 431.99 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-chloro-5-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142787543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).