[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium

C17H18N5OS2+ — CID 8805214

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium
SMILESCc1cc(=O)n2nc(C[NH+](C)[C@H](C)c3nc4ccccc4s3)sc2n1
InChIInChI=1S/C17H17N5OS2/c1-10-8-15(23)22-17(18-10)25-14(20-22)9-21(3)11(2)16-19-12-6-4-5-7-13(12)24-16/h4-8,11H,9H2,1-3H3/p+1/t11-/m1/s1
InChIKeyGNGOPEVOQPBDLO-LLVKDONJSA-O
MW372.50 g/mol
LogP1.85
Rot. Bonds4

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium (PubChem CID 8805214) has the molecular formula C17H18N5OS2+ and a molecular weight of 372.50 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium
PubChem CID8805214
Molecular FormulaC17H18N5OS2+
Molecular Weight372.50 g/mol
Exact Mass372.09
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium
SMILESCc1cc(=O)n2nc(C[NH+](C)[C@H](C)c3nc4ccccc4s3)sc2n1
InChIInChI=1S/C17H17N5OS2/c1-10-8-15(23)22-17(18-10)25-14(20-22)9-21(3)11(2)16-19-12-6-4-5-7-13(12)24-16/h4-8,11H,9H2,1-3H3/p+1/t11-/m1/s1
InChIKeyGNGOPEVOQPBDLO-LLVKDONJSA-O
XLogP1.85
TPSA64.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722476
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8680291
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium
CID 8804996
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9047220
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048075
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284737
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284735
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048182
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]-methylazanium
CID 9047514
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
CID 9048741

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium (CID 8805214) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium is Cc1cc(=O)n2nc(C[NH+](C)[C@H](C)c3nc4ccccc4s3)sc2n1.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium?
The InChIKey is GNGOPEVOQPBDLO-LLVKDONJSA-O. The full InChI is InChI=1S/C17H17N5OS2/c1-10-8-15(23)22-17(18-10)25-14(20-22)9-21(3)11(2)16-19-12-6-4-5-7-13(12)24-16/h4-8,11H,9H2,1-3H3/p+1/t11-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium has a molecular weight of 372.50 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 8805214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).