[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone

C25H29ClN6OS — CID 162258117

About [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone

[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone (PubChem CID 162258117) has the molecular formula C25H29ClN6OS and a molecular weight of 497.07 g/mol. Its IUPAC name is [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone
• PubChem CID: 162258117
• Molecular Formula: C25H29ClN6OS
• Molecular Weight: 497.07 g/mol
• Exact Mass: 496.18
• IUPAC Name: [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone
• SMILES: C=C(C)N(C)c1cnn(C(=O)N2CCC3(CCN(Cc4ccc(-c5nccs5)cc4Cl)C3)C2)c1
• InChI: InChI=1S/C25H29ClN6OS/c1-18(2)29(3)21-13-28-32(15-21)24(33)31-10-7-25(17-31)6-9-30(16-25)14-20-5-4-19(12-22(20)26)23-27-8-11-34-23/h4-5,8,11-13,15H,1,6-7,9-10,14,16-17H2,2-3H3
• InChIKey: GRFYDTHFVRTQNW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 57.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.07
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone (CID 162258117) is [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone.

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

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

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

The InChIKey is GRFYDTHFVRTQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6OS/c1-18(2)29(3)21-13-28-32(15-21)24(33)31-10-7-25(17-31)6-9-30(16-25)14-20-5-4-19(12-22(20)26)23-27-8-11-34-23/h4-5,8,11-13,15H,1,6-7,9-10,14,16-17H2,2-3H3.

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

[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone has a molecular weight of 497.07 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone is sourced from PubChem (CID 162258117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).