5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole

C19H22N6OS3 — CID 35167022

IUPAC5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc([C@@H](C)Sc2nnc(CSc3nc4ccccc4s3)n2CC)n1
InChIInChI=1S/C19H22N6OS3/c1-4-8-15-21-17(26-24-15)12(3)28-18-23-22-16(25(18)5-2)11-27-19-20-13-9-6-7-10-14(13)29-19/h6-7,9-10,12H,4-5,8,11H2,1-3H3/t12-/m1/s1
InChIKeyHOHUKQAUCFRTEE-GFCCVEGCSA-N
MW446.63 g/mol
LogP5.39
Rot. Bonds9

About 5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole

5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 35167022) has the molecular formula C19H22N6OS3 and a molecular weight of 446.63 g/mol. Its IUPAC name is 5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
PubChem CID35167022
Molecular FormulaC19H22N6OS3
Molecular Weight446.63 g/mol
Exact Mass446.10
IUPAC Name5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc([C@@H](C)Sc2nnc(CSc3nc4ccccc4s3)n2CC)n1
InChIInChI=1S/C19H22N6OS3/c1-4-8-15-21-17(26-24-15)12(3)28-18-23-22-16(25(18)5-2)11-27-19-20-13-9-6-7-10-14(13)29-19/h6-7,9-10,12H,4-5,8,11H2,1-3H3/t12-/m1/s1
InChIKeyHOHUKQAUCFRTEE-GFCCVEGCSA-N
XLogP5.39
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7895727
2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
CID 7895732
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815165
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-tert-butylphenyl)propan-1-one
CID 3299829
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
CID 4851714
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 4811961
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2431428
2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2390505
2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 2392422
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29169815
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 4816060
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 4810957

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole (CID 35167022) is 5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc([C@@H](C)Sc2nnc(CSc3nc4ccccc4s3)n2CC)n1.
What is the InChIKey of 5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is HOHUKQAUCFRTEE-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22N6OS3/c1-4-8-15-21-17(26-24-15)12(3)28-18-23-22-16(25(18)5-2)11-27-19-20-13-9-6-7-10-14(13)29-19/h6-7,9-10,12H,4-5,8,11H2,1-3H3/t12-/m1/s1.
What are the key properties of 5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole?
5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 446.63 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 35167022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).