4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine

C23H25N5OS3 — CID 30334149

IUPAC4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESc1ccc(Cn2c(CSc3nc4ccccc4s3)nnc2SCCN2CCOCC2)cc1
InChIInChI=1S/C23H25N5OS3/c1-2-6-18(7-3-1)16-28-21(17-31-23-24-19-8-4-5-9-20(19)32-23)25-26-22(28)30-15-12-27-10-13-29-14-11-27/h1-9H,10-17H2
InChIKeyOHLLYCDMAPCNDX-UHFFFAOYSA-N
MW483.69 g/mol
LogP4.65
Rot. Bonds9

About 4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine

4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (PubChem CID 30334149) has the molecular formula C23H25N5OS3 and a molecular weight of 483.69 g/mol. Its IUPAC name is 4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
PubChem CID30334149
Molecular FormulaC23H25N5OS3
Molecular Weight483.69 g/mol
Exact Mass483.12
IUPAC Name4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESc1ccc(Cn2c(CSc3nc4ccccc4s3)nnc2SCCN2CCOCC2)cc1
InChIInChI=1S/C23H25N5OS3/c1-2-6-18(7-3-1)16-28-21(17-31-23-24-19-8-4-5-9-20(19)32-23)25-26-22(28)30-15-12-27-10-13-29-14-11-27/h1-9H,10-17H2
InChIKeyOHLLYCDMAPCNDX-UHFFFAOYSA-N
XLogP4.65
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.69
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 27921871
4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 42974638
2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 41456966
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4809982
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2623500
4-[2-(1-benzylbenzimidazol-2-yl)sulfanylethyl]morpholine;hydrobromide
CID 2947873
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 2635966
3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 4652811
ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 29191470
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-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98407552
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 46617064

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (CID 30334149) is 4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is c1ccc(Cn2c(CSc3nc4ccccc4s3)nnc2SCCN2CCOCC2)cc1.
What is the InChIKey of 4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The InChIKey is OHLLYCDMAPCNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS3/c1-2-6-18(7-3-1)16-28-21(17-31-23-24-19-8-4-5-9-20(19)32-23)25-26-22(28)30-15-12-27-10-13-29-14-11-27/h1-9H,10-17H2.
What are the key properties of 4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine has a molecular weight of 483.69 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is sourced from PubChem (CID 30334149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).