N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

C18H14N4O3S2 — CID 982497

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2sc3ccccc3n12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N4O3S2/c23-16(19-8-11-5-6-13-14(7-11)25-10-24-13)9-26-17-20-21-18-22(17)12-3-1-2-4-15(12)27-18/h1-7H,8-10H2,(H,19,23)
InChIKeyKAMUFVMPNOKMQO-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.08
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (PubChem CID 982497) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
PubChem CID982497
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2sc3ccccc3n12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N4O3S2/c23-16(19-8-11-5-6-13-14(7-11)25-10-24-13)9-26-17-20-21-18-22(17)12-3-1-2-4-15(12)27-18/h1-7H,8-10H2,(H,19,23)
InChIKeyKAMUFVMPNOKMQO-UHFFFAOYSA-N
XLogP3.08
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-Benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2243202
N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide
CID 1085108
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2482266
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylthio)acetamide
CID 1243429
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1085107
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[5-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl]sulfanyl}acetamide
CID 1179274
N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281416
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1292784
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2202937
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amine
CID 1242955
2-({[5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-benzothiazole
CID 1299473
N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
CID 2121959

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (CID 982497) is N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is O=C(CSc1nnc2sc3ccccc3n12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The InChIKey is KAMUFVMPNOKMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c23-16(19-8-11-5-6-13-14(7-11)25-10-24-13)9-26-17-20-21-18-22(17)12-3-1-2-4-15(12)27-18/h1-7H,8-10H2,(H,19,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide has a molecular weight of 398.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 982497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).