(1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H22N4OS — CID 133134401

IUPAC(1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1nc(N2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3=O)c2ccsc2n1
InChIInChI=1S/C21H22N4OS/c1-14-22-19(18-9-10-27-20(18)23-14)24-12-16-7-8-17(13-24)25(21(16)26)11-15-5-3-2-4-6-15/h2-6,9-10,16-17H,7-8,11-13H2,1H3/t16-,17+/m1/s1
InChIKeyXSRGZWRTFGASPJ-SJORKVTESA-N
MW378.50 g/mol
LogP3.63
Rot. Bonds3

About (1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133134401) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133134401
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1nc(N2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3=O)c2ccsc2n1
InChIInChI=1S/C21H22N4OS/c1-14-22-19(18-9-10-27-20(18)23-14)24-12-16-7-8-17(13-24)25(21(16)26)11-15-5-3-2-4-6-15/h2-6,9-10,16-17H,7-8,11-13H2,1H3/t16-,17+/m1/s1
InChIKeyXSRGZWRTFGASPJ-SJORKVTESA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72871408
(3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133117039
(1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779795
(1S,5R)-6-benzyl-3-(1,4-dithiepan-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70783205
N,N-dimethyl-2-[(1S,5R)-3-(2-methylpyrido[2,3-d]pyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 72898607
2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 137335098
methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 133126218
(1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70750226
4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine
CID 2238996
(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70746571
(1S,5R)-6-benzyl-3-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70782840
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111999

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133134401) is (1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1nc(N2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3=O)c2ccsc2n1.
What is the InChIKey of (1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is XSRGZWRTFGASPJ-SJORKVTESA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-22-19(18-9-10-27-20(18)23-14)24-12-16-7-8-17(13-24)25(21(16)26)11-15-5-3-2-4-6-15/h2-6,9-10,16-17H,7-8,11-13H2,1H3/t16-,17+/m1/s1.
What are the key properties of (1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 378.50 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133134401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).