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

C21H24N2O3S — CID 42571057

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

N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide (PubChem CID 42571057) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
• PubChem CID: 42571057
• Molecular Formula: C21H24N2O3S
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.15
• IUPAC Name: N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
• SMILES: O=C(CCS[C@@H]1CCc2ccccc2NC1=O)Nc1ccc(CCO)cc1
• InChI: InChI=1S/C21H24N2O3S/c24-13-11-15-5-8-17(9-6-15)22-20(25)12-14-27-19-10-7-16-3-1-2-4-18(16)23-21(19)26/h1-6,8-9,19,24H,7,10-14H2,(H,22,25)(H,23,26)/t19-/m1/s1
• InChIKey: YWLMUGLVSHJQMX-LJQANCHMSA-N
• XLogP: 3.24
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.50
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide (CID 42571057) is N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide is O=C(CCS[C@@H]1CCc2ccccc2NC1=O)Nc1ccc(CCO)cc1.

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

The InChIKey is YWLMUGLVSHJQMX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-13-11-15-5-8-17(9-6-15)22-20(25)12-14-27-19-10-7-16-3-1-2-4-18(16)23-21(19)26/h1-6,8-9,19,24H,7,10-14H2,(H,22,25)(H,23,26)/t19-/m1/s1.

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

N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide has a molecular weight of 384.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42571057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).