2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide

C19H24N6O2S3 — CID 4816060

IUPAC2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NC(=O)NCC(C)C
InChIInChI=1S/C19H24N6O2S3/c1-4-25-15(10-29-19-21-13-7-5-6-8-14(13)30-19)23-24-18(25)28-11-16(26)22-17(27)20-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H2,20,22,26,27)
InChIKeyDYJXIWUYSJHWDQ-UHFFFAOYSA-N
MW464.64 g/mol
LogP3.77
Rot. Bonds9

About 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide (PubChem CID 4816060) has the molecular formula C19H24N6O2S3 and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
PubChem CID4816060
Molecular FormulaC19H24N6O2S3
Molecular Weight464.64 g/mol
Exact Mass464.11
IUPAC Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NC(=O)NCC(C)C
InChIInChI=1S/C19H24N6O2S3/c1-4-25-15(10-29-19-21-13-7-5-6-8-14(13)30-19)23-24-18(25)28-11-16(26)22-17(27)20-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H2,20,22,26,27)
InChIKeyDYJXIWUYSJHWDQ-UHFFFAOYSA-N
XLogP3.77
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2431428
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-chlorophenyl)acetamide
CID 35730366
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 42965146
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 4814678
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815165
(2R)-2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7895727
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 37140323
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7681713
methyl 2-[[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2388283
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2623500
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 16541636

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide (CID 4816060) is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide is CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NC(=O)NCC(C)C.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
The InChIKey is DYJXIWUYSJHWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S3/c1-4-25-15(10-29-19-21-13-7-5-6-8-14(13)30-19)23-24-18(25)28-11-16(26)22-17(27)20-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H2,20,22,26,27).
What are the key properties of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide has a molecular weight of 464.64 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide is sourced from PubChem (CID 4816060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).