7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H18N4O2S — CID 97261556

IUPAC7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3CC[C@@H](O)c4ccccc4C3)sc2n1
InChIInChI=1S/C17H18N4O2S/c1-2-12-9-15(23)21-16(18-12)24-17(19-21)20-8-7-14(22)13-6-4-3-5-11(13)10-20/h3-6,9,14,22H,2,7-8,10H2,1H3/t14-/m1/s1
InChIKeyCBMHLZSQBCPNKT-CQSZACIVSA-N
MW342.42 g/mol
LogP2.16
Rot. Bonds2

About 7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 97261556) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID97261556
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3CC[C@@H](O)c4ccccc4C3)sc2n1
InChIInChI=1S/C17H18N4O2S/c1-2-12-9-15(23)21-16(18-12)24-17(19-21)20-8-7-14(22)13-6-4-3-5-11(13)10-20/h3-6,9,14,22H,2,7-8,10H2,1H3/t14-/m1/s1
InChIKeyCBMHLZSQBCPNKT-CQSZACIVSA-N
XLogP2.16
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethyl-2-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 97185423
2-(4-cyclohexyloxypiperidin-1-yl)-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133278349
7-ethyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133273541
7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133278608
1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 92716631
7-ethyl-2-(2-phenylmorpholin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013710
2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 166278873
2-(4-methoxypiperidin-1-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013623
2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133344309
7-ethyl-2-(2-methyl-6-phenylmorpholin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133274559
7-ethyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86879035
N-butan-2-yl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893297

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 97261556) is 7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(N3CC[C@@H](O)c4ccccc4C3)sc2n1.
What is the InChIKey of 7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CBMHLZSQBCPNKT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-12-9-15(23)21-16(18-12)24-17(19-21)20-8-7-14(22)13-6-4-3-5-11(13)10-20/h3-6,9,14,22H,2,7-8,10H2,1H3/t14-/m1/s1.
What are the key properties of 7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 342.42 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[(5R)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 97261556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).