2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

C23H23N5OS3 — CID 5104601

IUPAC2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESO=C(CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)NC1CCCC1
InChIInChI=1S/C23H23N5OS3/c29-21(24-16-8-4-5-9-16)15-30-22-27-26-20(28(22)17-10-2-1-3-11-17)14-31-23-25-18-12-6-7-13-19(18)32-23/h1-3,6-7,10-13,16H,4-5,8-9,14-15H2,(H,24,29)
InChIKeyDIWARQHIEMWQNY-UHFFFAOYSA-N
MW481.67 g/mol
LogP5.32
Rot. Bonds8

About 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (PubChem CID 5104601) has the molecular formula C23H23N5OS3 and a molecular weight of 481.67 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
PubChem CID5104601
Molecular FormulaC23H23N5OS3
Molecular Weight481.67 g/mol
Exact Mass481.11
IUPAC Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESO=C(CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)NC1CCCC1
InChIInChI=1S/C23H23N5OS3/c29-21(24-16-8-4-5-9-16)15-30-22-27-26-20(28(22)17-10-2-1-3-11-17)14-31-23-25-18-12-6-7-13-19(18)32-23/h1-3,6-7,10-13,16H,4-5,8-9,14-15H2,(H,24,29)
InChIKeyDIWARQHIEMWQNY-UHFFFAOYSA-N
XLogP5.32
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.67
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide with MolForge

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Related Compounds

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 5223159
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 2490325
methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5258494
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 3976789
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 4030960
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2379824
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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41183835
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112783178
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46810479
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677438

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (CID 5104601) is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is O=C(CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)NC1CCCC1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The InChIKey is DIWARQHIEMWQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS3/c29-21(24-16-8-4-5-9-16)15-30-22-27-26-20(28(22)17-10-2-1-3-11-17)14-31-23-25-18-12-6-7-13-19(18)32-23/h1-3,6-7,10-13,16H,4-5,8-9,14-15H2,(H,24,29).
What are the key properties of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide has a molecular weight of 481.67 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 5104601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).