N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide

C18H15ClN4OS2 — CID 55482175

IUPACN-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
SMILESO=C(CCSc1nnc2sc3ccccc3n12)NCc1ccccc1Cl
InChIInChI=1S/C18H15ClN4OS2/c19-13-6-2-1-5-12(13)11-20-16(24)9-10-25-17-21-22-18-23(17)14-7-3-4-8-15(14)26-18/h1-8H,9-11H2,(H,20,24)
InChIKeyJLKOYRJESJVXAG-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.40
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide

N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide (PubChem CID 55482175) has the molecular formula C18H15ClN4OS2 and a molecular weight of 402.93 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
PubChem CID55482175
Molecular FormulaC18H15ClN4OS2
Molecular Weight402.93 g/mol
Exact Mass402.04
IUPAC NameN-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
SMILESO=C(CCSc1nnc2sc3ccccc3n12)NCc1ccccc1Cl
InChIInChI=1S/C18H15ClN4OS2/c19-13-6-2-1-5-12(13)11-20-16(24)9-10-25-17-21-22-18-23(17)14-7-3-4-8-15(14)26-18/h1-8H,9-11H2,(H,20,24)
InChIKeyJLKOYRJESJVXAG-UHFFFAOYSA-N
XLogP4.40
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 51303458
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55482457
N-cyclopropyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612839
N-butyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612662
N-[(2-chlorophenyl)methyl]-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 55483018
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 42325964
N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 35625178
N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 52546860
N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55482327
N-[(2-chlorophenyl)methyl]-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 134040164

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide (CID 55482175) is N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide is O=C(CCSc1nnc2sc3ccccc3n12)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The InChIKey is JLKOYRJESJVXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS2/c19-13-6-2-1-5-12(13)11-20-16(24)9-10-25-17-21-22-18-23(17)14-7-3-4-8-15(14)26-18/h1-8H,9-11H2,(H,20,24).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide has a molecular weight of 402.93 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide is sourced from PubChem (CID 55482175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).