N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide

C27H34N4O3S — CID 155988682

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide (PubChem CID 155988682) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide
• PubChem CID: 155988682
• Molecular Formula: C27H34N4O3S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.24
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide
• SMILES: CCOc1ccc2nc(NC(=O)CN3CC[C@@]4(CCCN4CCc4ccccc4)[C@@H](O)C3)sc2c1
• InChI: InChI=1S/C27H34N4O3S/c1-2-34-21-9-10-22-23(17-21)35-26(28-22)29-25(33)19-30-16-13-27(24(32)18-30)12-6-14-31(27)15-11-20-7-4-3-5-8-20/h3-5,7-10,17,24,32H,2,6,11-16,18-19H2,1H3,(H,28,29,33)/t24-,27-/m0/s1
• InChIKey: CZKCXNFTBUOAIQ-IGKIAQTJSA-N
• XLogP: 3.78
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide (CID 155988682) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide is CCOc1ccc2nc(NC(=O)CN3CC[C@@]4(CCCN4CCc4ccccc4)[C@@H](O)C3)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide?

The InChIKey is CZKCXNFTBUOAIQ-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-2-34-21-9-10-22-23(17-21)35-26(28-22)29-25(33)19-30-16-13-27(24(32)18-30)12-6-14-31(27)15-11-20-7-4-3-5-8-20/h3-5,7-10,17,24,32H,2,6,11-16,18-19H2,1H3,(H,28,29,33)/t24-,27-/m0/s1.

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide has a molecular weight of 494.66 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide is sourced from PubChem (CID 155988682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).