[8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone

C25H29ClN4OS — CID 163685377

About [8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone

[8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 163685377) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is [8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 163685377
• Molecular Formula: C25H29ClN4OS
• Molecular Weight: 469.05 g/mol
• Exact Mass: 468.18
• IUPAC Name: [8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: Cc1nc(C(=O)N2CCC3(CCC3)CC2CNc2ccc(Cl)cn2)c([C@H]2C=CC=CC2)s1
• InChI: InChI=1S/C25H29ClN4OS/c1-17-29-22(23(32-17)18-6-3-2-4-7-18)24(31)30-13-12-25(10-5-11-25)14-20(30)16-28-21-9-8-19(26)15-27-21/h2-4,6,8-9,15,18,20H,5,7,10-14,16H2,1H3,(H,27,28)/t18-,20?/m0/s1
• InChIKey: JOKPRPIMIIXGII-LROBGIAVSA-N
• XLogP: 5.99
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.05
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of [8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone (CID 163685377) is [8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCC3(CCC3)CC2CNc2ccc(Cl)cn2)c([C@H]2C=CC=CC2)s1.

What is the InChIKey of [8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is JOKPRPIMIIXGII-LROBGIAVSA-N. The full InChI is InChI=1S/C25H29ClN4OS/c1-17-29-22(23(32-17)18-6-3-2-4-7-18)24(31)30-13-12-25(10-5-11-25)14-20(30)16-28-21-9-8-19(26)15-27-21/h2-4,6,8-9,15,18,20H,5,7,10-14,16H2,1H3,(H,27,28)/t18-,20?/m0/s1.

What are the key properties of [8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone?

[8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 469.05 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[(5-chloro-2-pyridinyl)amino]methyl]-7-azaspiro[3.5]nonan-7-yl]-[5-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 163685377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).