[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium

C21H22N5O2S+ — CID 8804996

IUPAC[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)Cc1nc2ccccc2c(=O)n1CC(N)=O
InChIInChI=1S/C21H21N5O2S/c1-13(20-24-16-9-5-6-10-17(16)29-20)25(2)12-19-23-15-8-4-3-7-14(15)21(28)26(19)11-18(22)27/h3-10,13H,11-12H2,1-2H3,(H2,22,27)/p+1/t13-/m0/s1
InChIKeySQFDRPDAAFUYHR-ZDUSSCGKSA-O
MW408.51 g/mol
LogP1.27
Rot. Bonds6

About [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium

[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium (PubChem CID 8804996) has the molecular formula C21H22N5O2S+ and a molecular weight of 408.51 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium
PubChem CID8804996
Molecular FormulaC21H22N5O2S+
Molecular Weight408.51 g/mol
Exact Mass408.15
IUPAC Name[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)Cc1nc2ccccc2c(=O)n1CC(N)=O
InChIInChI=1S/C21H21N5O2S/c1-13(20-24-16-9-5-6-10-17(16)29-20)25(2)12-19-23-15-8-4-3-7-14(15)21(28)26(19)11-18(22)27/h3-10,13H,11-12H2,1-2H3,(H2,22,27)/p+1/t13-/m0/s1
InChIKeySQFDRPDAAFUYHR-ZDUSSCGKSA-O
XLogP1.27
TPSA95.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium with MolForge

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Related Compounds

[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 8787126
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722476
2-[2-[[[(1R)-2-methyl-1-phenylpropyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 9132793
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 8695677
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9047486
2-[2-(azocan-1-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 8679806
[(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
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-cyclooctylazanium
CID 8558706
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 8681201
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923695
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284737

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium?
The IUPAC name of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium (CID 8804996) is [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium?
The canonical SMILES for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium is C[C@@H](c1nc2ccccc2s1)[NH+](C)Cc1nc2ccccc2c(=O)n1CC(N)=O.
What is the InChIKey of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium?
The InChIKey is SQFDRPDAAFUYHR-ZDUSSCGKSA-O. The full InChI is InChI=1S/C21H21N5O2S/c1-13(20-24-16-9-5-6-10-17(16)29-20)25(2)12-19-23-15-8-4-3-7-14(15)21(28)26(19)11-18(22)27/h3-10,13H,11-12H2,1-2H3,(H2,22,27)/p+1/t13-/m0/s1.
What are the key properties of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium?
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium has a molecular weight of 408.51 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium is sourced from PubChem (CID 8804996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).