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

C16H17N5OS3 — CID 2490325

IUPAC2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
SMILESCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C16H17N5OS3/c1-21-13(8-24-16-18-11-4-2-3-5-12(11)25-16)19-20-15(21)23-9-14(22)17-10-6-7-10/h2-5,10H,6-9H2,1H3,(H,17,22)
InChIKeyMPWJHQDKKLFQAM-UHFFFAOYSA-N
MW391.55 g/mol
LogP3.09
Rot. Bonds7

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

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide (PubChem CID 2490325) has the molecular formula C16H17N5OS3 and a molecular weight of 391.55 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
PubChem CID2490325
Molecular FormulaC16H17N5OS3
Molecular Weight391.55 g/mol
Exact Mass391.06
IUPAC Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
SMILESCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C16H17N5OS3/c1-21-13(8-24-16-18-11-4-2-3-5-12(11)25-16)19-20-15(21)23-9-14(22)17-10-6-7-10/h2-5,10H,6-9H2,1H3,(H,17,22)
InChIKeyMPWJHQDKKLFQAM-UHFFFAOYSA-N
XLogP3.09
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide 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-cyclopentylacetamide
CID 5104601
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-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
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
cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677438
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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 5223159
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4809982
methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5258494
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104956958
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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 3976789

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide (CID 2490325) is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide is Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NC1CC1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
The InChIKey is MPWJHQDKKLFQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS3/c1-21-13(8-24-16-18-11-4-2-3-5-12(11)25-16)19-20-15(21)23-9-14(22)17-10-6-7-10/h2-5,10H,6-9H2,1H3,(H,17,22).
What are the key properties of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide has a molecular weight of 391.55 g/mol, XLogP of 3.09, 7 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-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 2490325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).