(3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C15H17N3OS2 — CID 100704023

IUPAC(3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCc1nnc(CS[C@@H]2CCc3ccccc3NC2=O)s1
InChIInChI=1S/C15H17N3OS2/c1-2-13-17-18-14(21-13)9-20-12-8-7-10-5-3-4-6-11(10)16-15(12)19/h3-6,12H,2,7-9H2,1H3,(H,16,19)/t12-/m1/s1
InChIKeyFIKRUETWVZTHHI-GFCCVEGCSA-N
MW319.46 g/mol
LogP3.29
Rot. Bonds4

About (3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 100704023) has the molecular formula C15H17N3OS2 and a molecular weight of 319.46 g/mol. Its IUPAC name is (3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID100704023
Molecular FormulaC15H17N3OS2
Molecular Weight319.46 g/mol
Exact Mass319.08
IUPAC Name(3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCc1nnc(CS[C@@H]2CCc3ccccc3NC2=O)s1
InChIInChI=1S/C15H17N3OS2/c1-2-13-17-18-14(21-13)9-20-12-8-7-10-5-3-4-6-11(10)16-15(12)19/h3-6,12H,2,7-9H2,1H3,(H,16,19)/t12-/m1/s1
InChIKeyFIKRUETWVZTHHI-GFCCVEGCSA-N
XLogP3.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

(3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 99832129
3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134066920
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 42650223
N-cyclopropyl-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42581316
3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 42571015
N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42535801
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide
CID 42234679
2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 42537246
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 42234722
N-(4-methyl-1,3-thiazol-2-yl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42571212
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 42649730

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 100704023) is (3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCc1nnc(CS[C@@H]2CCc3ccccc3NC2=O)s1.
What is the InChIKey of (3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is FIKRUETWVZTHHI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-2-13-17-18-14(21-13)9-20-12-8-7-10-5-3-4-6-11(10)16-15(12)19/h3-6,12H,2,7-9H2,1H3,(H,16,19)/t12-/m1/s1.
What are the key properties of (3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 319.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 100704023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).