N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

C22H28N4OS2 — CID 2403936

IUPACN,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2sc3ccccc3n12)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H28N4OS2/c27-20(25(16-9-3-1-4-10-16)17-11-5-2-6-12-17)15-28-21-23-24-22-26(21)18-13-7-8-14-19(18)29-22/h7-8,13-14,16-17H,1-6,9-12,15H2
InChIKeyMYODNAOZJYUPNO-UHFFFAOYSA-N
MW428.63 g/mol
LogP5.53
Rot. Bonds5

About N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (PubChem CID 2403936) has the molecular formula C22H28N4OS2 and a molecular weight of 428.63 g/mol. Its IUPAC name is N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
PubChem CID2403936
Molecular FormulaC22H28N4OS2
Molecular Weight428.63 g/mol
Exact Mass428.17
IUPAC NameN,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2sc3ccccc3n12)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H28N4OS2/c27-20(25(16-9-3-1-4-10-16)17-11-5-2-6-12-17)15-28-21-23-24-22-26(21)18-13-7-8-14-19(18)29-22/h7-8,13-14,16-17H,1-6,9-12,15H2
InChIKeyMYODNAOZJYUPNO-UHFFFAOYSA-N
XLogP5.53
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.63
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612890
N-cyclopentyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2448279
1-(2,6-dimethylpiperidin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 51140561
N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 71575521
N-cyclohexyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 51303458
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803
N-cyclopropyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612839
N-benzyl-N-ethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 18073934
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol
CID 47556004
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047

Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The IUPAC name of N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (CID 2403936) is N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is O=C(CSc1nnc2sc3ccccc3n12)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The InChIKey is MYODNAOZJYUPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS2/c27-20(25(16-9-3-1-4-10-16)17-11-5-2-6-12-17)15-28-21-23-24-22-26(21)18-13-7-8-14-19(18)29-22/h7-8,13-14,16-17H,1-6,9-12,15H2.
What are the key properties of N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide has a molecular weight of 428.63 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 2403936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).