3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C16H17N3O2S2 — CID 42571015

About 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 42571015) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 42571015
• Molecular Formula: C16H17N3O2S2
• Molecular Weight: 347.47 g/mol
• Exact Mass: 347.08
• IUPAC Name: 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
• SMILES: O=C(CCS[C@@H]1CCc2ccccc2NC1=O)Nc1nccs1
• InChI: InChI=1S/C16H17N3O2S2/c20-14(19-16-17-8-10-23-16)7-9-22-13-6-5-11-3-1-2-4-12(11)18-15(13)21/h1-4,8,10,13H,5-7,9H2,(H,18,21)(H,17,19,20)/t13-/m1/s1
• InChIKey: KYFRWVIZWIMVKR-CYBMUJFWSA-N
• XLogP: 3.16
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.47
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 42571015) is 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is O=C(CCS[C@@H]1CCc2ccccc2NC1=O)Nc1nccs1.

What is the InChIKey of 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

The InChIKey is KYFRWVIZWIMVKR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c20-14(19-16-17-8-10-23-16)7-9-22-13-6-5-11-3-1-2-4-12(11)18-15(13)21/h1-4,8,10,13H,5-7,9H2,(H,18,21)(H,17,19,20)/t13-/m1/s1.

What are the key properties of 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 347.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 42571015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).