2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one

C25H31FN4O3S — CID 167231335

About 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167231335) has the molecular formula C25H31FN4O3S and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 167231335
• Molecular Formula: C25H31FN4O3S
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.21
• IUPAC Name: 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one
• SMILES: COc1ccc(SN2CCC3(CC2)CCN(c2ccc(/C(=C/N)CN)c(OC)c2)C3=O)cc1F
• InChI: InChI=1S/C25H31FN4O3S/c1-32-22-6-4-19(14-21(22)26)34-29-10-7-25(8-11-29)9-12-30(24(25)31)18-3-5-20(17(15-27)16-28)23(13-18)33-2/h3-6,13-15H,7-12,16,27-28H2,1-2H3/b17-15+
• InChIKey: BPJWYSYRRCPMTI-BMRADRMJSA-N
• XLogP: 3.63
• TPSA: 94.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one (CID 167231335) is 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one is COc1ccc(SN2CCC3(CC2)CCN(c2ccc(/C(=C/N)CN)c(OC)c2)C3=O)cc1F.

What is the InChIKey of 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is BPJWYSYRRCPMTI-BMRADRMJSA-N. The full InChI is InChI=1S/C25H31FN4O3S/c1-32-22-6-4-19(14-21(22)26)34-29-10-7-25(8-11-29)9-12-30(24(25)31)18-3-5-20(17(15-27)16-28)23(13-18)33-2/h3-6,13-15H,7-12,16,27-28H2,1-2H3/b17-15+.

What are the key properties of 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one?

2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 486.61 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167231335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).