(1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine

C28H43FN6OS — CID 174325630

About (1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine

(1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine (PubChem CID 174325630) has the molecular formula C28H43FN6OS and a molecular weight of 530.76 g/mol. Its IUPAC name is (1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine.

Molecular Properties

• Compound Name: (1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine
• PubChem CID: 174325630
• Molecular Formula: C28H43FN6OS
• Molecular Weight: 530.76 g/mol
• Exact Mass: 530.32
• IUPAC Name: (1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine
• SMILES: CN1CC2(C1)CN(SNC1CCN(/C(N)=C/C=C\N)CC1COC1CCC(c3cccc(F)c3)CC1)C2
• InChI: InChI=1S/C28H43FN6OS/c1-33-17-28(18-33)19-35(20-28)37-32-26-11-13-34(27(31)6-3-12-30)15-23(26)16-36-25-9-7-21(8-10-25)22-4-2-5-24(29)14-22/h2-6,12,14,21,23,25-26,32H,7-11,13,15-20,30-31H2,1H3/b12-3-,27-6+
• InChIKey: QKGGAHIRVUDNHS-JULMEBECSA-N
• XLogP: 3.23
• TPSA: 83.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.76
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine?

The IUPAC name of (1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine (CID 174325630) is (1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine.

What is the SMILES notation for (1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine?

The canonical SMILES for (1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine is CN1CC2(C1)CN(SNC1CCN(/C(N)=C/C=C\N)CC1COC1CCC(c3cccc(F)c3)CC1)C2.

What is the InChIKey of (1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine?

The InChIKey is QKGGAHIRVUDNHS-JULMEBECSA-N. The full InChI is InChI=1S/C28H43FN6OS/c1-33-17-28(18-33)19-35(20-28)37-32-26-11-13-34(27(31)6-3-12-30)15-23(26)16-36-25-9-7-21(8-10-25)22-4-2-5-24(29)14-22/h2-6,12,14,21,23,25-26,32H,7-11,13,15-20,30-31H2,1H3/b12-3-,27-6+.

What are the key properties of (1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine?

(1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine has a molecular weight of 530.76 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine is sourced from PubChem (CID 174325630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).