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

C21H24ClN3O2S — CID 142787528

IUPAC5-butyl-6-chloro-5-[5-(4-methoxy-3-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESCCCCC1(c2nnc(-c3ccc(OC)c(C)c3)s2)C=CC=C(C(N)=O)C1Cl
InChIInChI=1S/C21H24ClN3O2S/c1-4-5-10-21(11-6-7-15(17(21)22)18(23)26)20-25-24-19(28-20)14-8-9-16(27-3)13(2)12-14/h6-9,11-12,17H,4-5,10H2,1-3H3,(H2,23,26)
InChIKeyALQBYDUYZZZXSF-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.54
Rot. Bonds7

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

5-butyl-6-chloro-5-[5-(4-methoxy-3-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 142787528) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 5-butyl-6-chloro-5-[5-(4-methoxy-3-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-butyl-6-chloro-5-[5-(4-methoxy-3-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID142787528
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name5-butyl-6-chloro-5-[5-(4-methoxy-3-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESCCCCC1(c2nnc(-c3ccc(OC)c(C)c3)s2)C=CC=C(C(N)=O)C1Cl
InChIInChI=1S/C21H24ClN3O2S/c1-4-5-10-21(11-6-7-15(17(21)22)18(23)26)20-25-24-19(28-20)14-8-9-16(27-3)13(2)12-14/h6-9,11-12,17H,4-5,10H2,1-3H3,(H2,23,26)
InChIKeyALQBYDUYZZZXSF-UHFFFAOYSA-N
XLogP4.54
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.54
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-methylphenyl)-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-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide (CID 142787528) is 5-butyl-6-chloro-5-[5-(4-methoxy-3-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide is CCCCC1(c2nnc(-c3ccc(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-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is ALQBYDUYZZZXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-4-5-10-21(11-6-7-15(17(21)22)18(23)26)20-25-24-19(28-20)14-8-9-16(27-3)13(2)12-14/h6-9,11-12,17H,4-5,10H2,1-3H3,(H2,23,26).
What are the key properties of 5-butyl-6-chloro-5-[5-(4-methoxy-3-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide?
5-butyl-6-chloro-5-[5-(4-methoxy-3-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 417.96 g/mol, XLogP of 4.54, 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-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142787528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).