acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone

C25H31ClN6O2S — CID 145316044

About acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone

acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone (PubChem CID 145316044) has the molecular formula C25H31ClN6O2S and a molecular weight of 515.08 g/mol. Its IUPAC name is acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
• PubChem CID: 145316044
• Molecular Formula: C25H31ClN6O2S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.19
• IUPAC Name: acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
• SMILES: CC=O.CN(C)c1cnn(C(=O)N2CCC3(CCN(Cc4ccc(-c5nccs5)cc4Cl)C3)C2)c1
• InChI: InChI=1S/C23H27ClN6OS.C2H4O/c1-27(2)19-12-26-30(14-19)22(31)29-9-6-23(16-29)5-8-28(15-23)13-18-4-3-17(11-20(18)24)21-25-7-10-32-21;1-2-3/h3-4,7,10-12,14H,5-6,8-9,13,15-16H2,1-2H3;2H,1H3
• InChIKey: MKMKDXUVGSEOMB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 74.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?

The IUPAC name of acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone (CID 145316044) is acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone.

What is the SMILES notation for acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?

The canonical SMILES for acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone is CC=O.CN(C)c1cnn(C(=O)N2CCC3(CCN(Cc4ccc(-c5nccs5)cc4Cl)C3)C2)c1.

What is the InChIKey of acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?

The InChIKey is MKMKDXUVGSEOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6OS.C2H4O/c1-27(2)19-12-26-30(14-19)22(31)29-9-6-23(16-29)5-8-28(15-23)13-18-4-3-17(11-20(18)24)21-25-7-10-32-21;1-2-3/h3-4,7,10-12,14H,5-6,8-9,13,15-16H2,1-2H3;2H,1H3.

What are the key properties of acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?

acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone has a molecular weight of 515.08 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 145316044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).