N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

C19H17N5O2S — CID 57399934

IUPACN-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H17N5O2S/c25-18(13-24-19(26)16-8-4-5-9-17(16)27-24)20-10-15-12-23(22-21-15)11-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,20,25)
InChIKeyJIRJPBQISFRVAS-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.02
Rot. Bonds6

About N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 57399934) has the molecular formula C19H17N5O2S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID57399934
Molecular FormulaC19H17N5O2S
Molecular Weight379.44 g/mol
Exact Mass379.11
IUPAC NameN-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H17N5O2S/c25-18(13-24-19(26)16-8-4-5-9-17(16)27-24)20-10-15-12-23(22-21-15)11-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,20,25)
InChIKeyJIRJPBQISFRVAS-UHFFFAOYSA-N
XLogP2.02
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}benzamide
CID 42423108
(4R)-4-(4-{[(2,3-difluorobenzoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide hydrochloride
CID 56740920
(4S)-4-(4-{[(2,3-difluorobenzoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide hydrochloride
CID 56756240
N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 57391221
N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 57391222
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide
CID 57391233
Tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate
CID 57391235
2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide
CID 57398279
Methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate
CID 57399935
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]acetamide
CID 57401727
2-[4-[[[2-(3-Oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 57401728
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide
CID 57403441

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (CID 57399934) is N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is O=C(Cn1sc2ccccc2c1=O)NCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is JIRJPBQISFRVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c25-18(13-24-19(26)16-8-4-5-9-17(16)27-24)20-10-15-12-23(22-21-15)11-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,20,25).
What are the key properties of N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 379.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 57399934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).