2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide

C36H29N5OS3 — CID 124598180

IUPAC2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide
SMILESO=C(CSc1nnc(Cc2cccc3ccccc23)n1Cc1ccccc1)Nc1ccc2nc(SCc3ccccc3)sc2c1
InChIInChI=1S/C36H29N5OS3/c42-34(37-29-18-19-31-32(21-29)45-36(38-31)44-23-26-12-5-2-6-13-26)24-43-35-40-39-33(41(35)22-25-10-3-1-4-11-25)20-28-16-9-15-27-14-7-8-17-30(27)28/h1-19,21H,20,22-24H2,(H,37,42)
InChIKeyWCJYSQWHZKIXSL-UHFFFAOYSA-N
MW643.86 g/mol
LogP8.70
Rot. Bonds11

About 2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide

2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 124598180) has the molecular formula C36H29N5OS3 and a molecular weight of 643.86 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide
PubChem CID124598180
Molecular FormulaC36H29N5OS3
Molecular Weight643.86 g/mol
Exact Mass643.15
IUPAC Name2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide
SMILESO=C(CSc1nnc(Cc2cccc3ccccc23)n1Cc1ccccc1)Nc1ccc2nc(SCc3ccccc3)sc2c1
InChIInChI=1S/C36H29N5OS3/c42-34(37-29-18-19-31-32(21-29)45-36(38-31)44-23-26-12-5-2-6-13-26)24-43-35-40-39-33(41(35)22-25-10-3-1-4-11-25)20-28-16-9-15-27-14-7-8-17-30(27)28/h1-19,21H,20,22-24H2,(H,37,42)
InChIKeyWCJYSQWHZKIXSL-UHFFFAOYSA-N
XLogP8.70
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.86
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide with MolForge

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Related Compounds

N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 124600455
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 2066514
2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 5074035
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4809982
N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71662396
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2623500
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 2201367
4-chloro-N-[2-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23772022
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide (CID 124598180) is 2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide is O=C(CSc1nnc(Cc2cccc3ccccc23)n1Cc1ccccc1)Nc1ccc2nc(SCc3ccccc3)sc2c1.
What is the InChIKey of 2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is WCJYSQWHZKIXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5OS3/c42-34(37-29-18-19-31-32(21-29)45-36(38-31)44-23-26-12-5-2-6-13-26)24-43-35-40-39-33(41(35)22-25-10-3-1-4-11-25)20-28-16-9-15-27-14-7-8-17-30(27)28/h1-19,21H,20,22-24H2,(H,37,42).
What are the key properties of 2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 643.86 g/mol, XLogP of 8.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 124598180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).