N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide

C24H31N5O2S2 — CID 71575521

IUPACN-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
SMILESO=C(CCSc1nnc2sc3ccccc3n12)N(C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H31N5O2S2/c30-21(15-16-32-23-26-27-24-29(23)19-13-7-8-14-20(19)33-24)28(18-11-5-2-6-12-18)22(31)25-17-9-3-1-4-10-17/h7-8,13-14,17-18H,1-6,9-12,15-16H2,(H,25,31)
InChIKeyREHAOTQMIURNSO-UHFFFAOYSA-N
MW485.68 g/mol
LogP5.63
Rot. Bonds6

About N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide

N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide (PubChem CID 71575521) has the molecular formula C24H31N5O2S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
PubChem CID71575521
Molecular FormulaC24H31N5O2S2
Molecular Weight485.68 g/mol
Exact Mass485.19
IUPAC NameN-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
SMILESO=C(CCSc1nnc2sc3ccccc3n12)N(C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H31N5O2S2/c30-21(15-16-32-23-26-27-24-29(23)19-13-7-8-14-20(19)33-24)28(18-11-5-2-6-12-18)22(31)25-17-9-3-1-4-10-17/h7-8,13-14,17-18H,1-6,9-12,15-16H2,(H,25,31)
InChIKeyREHAOTQMIURNSO-UHFFFAOYSA-N
XLogP5.63
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 51303458
N-cyclopentyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2448279
N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2403936
N-cyclohexyl-N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612890
N-cyclopropyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612839
1-(2,6-dimethylpiperidin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 51140561
N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 55482175
N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 6599172
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
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The IUPAC name of N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide (CID 71575521) is N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide.
What is the SMILES notation for N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The canonical SMILES for N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide is O=C(CCSc1nnc2sc3ccccc3n12)N(C(=O)NC1CCCCC1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The InChIKey is REHAOTQMIURNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S2/c30-21(15-16-32-23-26-27-24-29(23)19-13-7-8-14-20(19)33-24)28(18-11-5-2-6-12-18)22(31)25-17-9-3-1-4-10-17/h7-8,13-14,17-18H,1-6,9-12,15-16H2,(H,25,31).
What are the key properties of N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide has a molecular weight of 485.68 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide is sourced from PubChem (CID 71575521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).