6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid

C33H33N5O5S — CID 142512212

About 6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid

6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid (PubChem CID 142512212) has the molecular formula C33H33N5O5S and a molecular weight of 611.72 g/mol. Its IUPAC name is 6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid
• PubChem CID: 142512212
• Molecular Formula: C33H33N5O5S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.22
• IUPAC Name: 6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid
• SMILES: CC1(N2CC3(CCOCC3)C2)NC=CC=C1C(=O)Nc1ccc(C(=O)N2CCc3nc(C(=O)O)sc3-c3ccccc32)cc1
• InChI: InChI=1S/C33H33N5O5S/c1-32(37-19-33(20-37)13-17-43-18-14-33)24(6-4-15-34-32)28(39)35-22-10-8-21(9-11-22)30(40)38-16-12-25-27(44-29(36-25)31(41)42)23-5-2-3-7-26(23)38/h2-11,15,34H,12-14,16-20H2,1H3,(H,35,39)(H,41,42)
• InChIKey: CYFZRWVBMLNUQJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid?

The IUPAC name of 6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid (CID 142512212) is 6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid.

What is the SMILES notation for 6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid?

The canonical SMILES for 6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid is CC1(N2CC3(CCOCC3)C2)NC=CC=C1C(=O)Nc1ccc(C(=O)N2CCc3nc(C(=O)O)sc3-c3ccccc32)cc1.

What is the InChIKey of 6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid?

The InChIKey is CYFZRWVBMLNUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O5S/c1-32(37-19-33(20-37)13-17-43-18-14-33)24(6-4-15-34-32)28(39)35-22-10-8-21(9-11-22)30(40)38-16-12-25-27(44-29(36-25)31(41)42)23-5-2-3-7-26(23)38/h2-11,15,34H,12-14,16-20H2,1H3,(H,35,39)(H,41,42).

What are the key properties of 6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid?

6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid has a molecular weight of 611.72 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxylic acid is sourced from PubChem (CID 142512212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).