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

C17H19N3O2S2 — CID 42571212

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

N-(4-methyl-1,3-thiazol-2-yl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide (PubChem CID 42571212) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-methyl-1,3-thiazol-2-yl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
• PubChem CID: 42571212
• Molecular Formula: C17H19N3O2S2
• Molecular Weight: 361.49 g/mol
• Exact Mass: 361.09
• IUPAC Name: N-(4-methyl-1,3-thiazol-2-yl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
• SMILES: Cc1csc(NC(=O)CCS[C@H]2CCc3ccccc3NC2=O)n1
• InChI: InChI=1S/C17H19N3O2S2/c1-11-10-24-17(18-11)20-15(21)8-9-23-14-7-6-12-4-2-3-5-13(12)19-16(14)22/h2-5,10,14H,6-9H2,1H3,(H,19,22)(H,18,20,21)/t14-/m0/s1
• InChIKey: LKGCICKVGHUITK-AWEZNQCLSA-N
• XLogP: 3.47
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.49
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

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

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

The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide is Cc1csc(NC(=O)CCS[C@H]2CCc3ccccc3NC2=O)n1.

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

The InChIKey is LKGCICKVGHUITK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-11-10-24-17(18-11)20-15(21)8-9-23-14-7-6-12-4-2-3-5-13(12)19-16(14)22/h2-5,10,14H,6-9H2,1H3,(H,19,22)(H,18,20,21)/t14-/m0/s1.

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

N-(4-methyl-1,3-thiazol-2-yl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide has a molecular weight of 361.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-1,3-thiazol-2-yl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42571212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).