N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide

C29H32N4O4S — CID 155990007

About N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide (PubChem CID 155990007) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide
• PubChem CID: 155990007
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide
• SMILES: Cc1nc(-c2cccc(NC(=O)CN3CCOC4(C/C=C/Cc5ccccc5OCCNC4=O)C3)c2)cs1
• InChI: InChI=1S/C29H32N4O4S/c1-21-31-25(19-38-21)23-9-6-10-24(17-23)32-27(34)18-33-14-16-37-29(20-33)12-5-4-8-22-7-2-3-11-26(22)36-15-13-30-28(29)35/h2-7,9-11,17,19H,8,12-16,18,20H2,1H3,(H,30,35)(H,32,34)/b5-4+
• InChIKey: RVGBBBVPKDQVEC-SNAWJCMRSA-N
• XLogP: 3.83
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide?

The IUPAC name of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide (CID 155990007) is N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide.

What is the SMILES notation for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide?

The canonical SMILES for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide is Cc1nc(-c2cccc(NC(=O)CN3CCOC4(C/C=C/Cc5ccccc5OCCNC4=O)C3)c2)cs1.

What is the InChIKey of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide?

The InChIKey is RVGBBBVPKDQVEC-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-21-31-25(19-38-21)23-9-6-10-24(17-23)32-27(34)18-33-14-16-37-29(20-33)12-5-4-8-22-7-2-3-11-26(22)36-15-13-30-28(29)35/h2-7,9-11,17,19H,8,12-16,18,20H2,1H3,(H,30,35)(H,32,34)/b5-4+.

What are the key properties of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide?

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide has a molecular weight of 532.67 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide is sourced from PubChem (CID 155990007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).