N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide

C25H23N3O3S — CID 95056166

About N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide

N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide (PubChem CID 95056166) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 95056166
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide
• SMILES: CCN1C(=O)c2ccccc2Sc2cc(NC(=O)[C@H](C)NC(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C25H23N3O3S/c1-3-28-20-14-13-18(15-22(20)32-21-12-8-7-11-19(21)25(28)31)27-23(29)16(2)26-24(30)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,26,30)(H,27,29)/t16-/m0/s1
• InChIKey: MWFNMXIOJVFYGU-INIZCTEOSA-N
• XLogP: 4.57
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide (CID 95056166) is N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide is CCN1C(=O)c2ccccc2Sc2cc(NC(=O)[C@H](C)NC(=O)c3ccccc3)ccc21.

What is the InChIKey of N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide?

The InChIKey is MWFNMXIOJVFYGU-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-3-28-20-14-13-18(15-22(20)32-21-12-8-7-11-19(21)25(28)31)27-23(29)16(2)26-24(30)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,26,30)(H,27,29)/t16-/m0/s1.

What are the key properties of N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide?

N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 95056166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).