N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one

C25H36N4OS — CID 143087963

IUPACN-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one
SMILESC=CC/C=C/C=C(\S)C(=O)N1CCC2(CC1)CNCN2c1ccccc1.CC/C=N/C
InChIInChI=1S/C21H27N3OS.C4H9N/c1-2-3-4-8-11-19(26)20(25)23-14-12-21(13-15-23)16-22-17-24(21)18-9-6-5-7-10-18;1-3-4-5-2/h2,4-11,22,26H,1,3,12-17H2;4H,3H2,1-2H3/b8-4+,19-11-;5-4+
InChIKeyZDZVPNMKAYDGCE-UKLRALCASA-N
MW440.66 g/mol
LogP4.46
Rot. Bonds6

About N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one

N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one (PubChem CID 143087963) has the molecular formula C25H36N4OS and a molecular weight of 440.66 g/mol. Its IUPAC name is N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one.

Molecular Properties

Compound NameN-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one
PubChem CID143087963
Molecular FormulaC25H36N4OS
Molecular Weight440.66 g/mol
Exact Mass440.26
IUPAC NameN-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one
SMILESC=CC/C=C/C=C(\S)C(=O)N1CCC2(CC1)CNCN2c1ccccc1.CC/C=N/C
InChIInChI=1S/C21H27N3OS.C4H9N/c1-2-3-4-8-11-19(26)20(25)23-14-12-21(13-15-23)16-22-17-24(21)18-9-6-5-7-10-18;1-3-4-5-2/h2,4-11,22,26H,1,3,12-17H2;4H,3H2,1-2H3/b8-4+,19-11-;5-4+
InChIKeyZDZVPNMKAYDGCE-UKLRALCASA-N
XLogP4.46
TPSA47.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one?
The IUPAC name of N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one (CID 143087963) is N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one.
What is the SMILES notation for N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one?
The canonical SMILES for N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one is C=CC/C=C/C=C(\S)C(=O)N1CCC2(CC1)CNCN2c1ccccc1.CC/C=N/C.
What is the InChIKey of N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one?
The InChIKey is ZDZVPNMKAYDGCE-UKLRALCASA-N. The full InChI is InChI=1S/C21H27N3OS.C4H9N/c1-2-3-4-8-11-19(26)20(25)23-14-12-21(13-15-23)16-22-17-24(21)18-9-6-5-7-10-18;1-3-4-5-2/h2,4-11,22,26H,1,3,12-17H2;4H,3H2,1-2H3/b8-4+,19-11-;5-4+.
What are the key properties of N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one?
N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one has a molecular weight of 440.66 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylpropan-1-imine;(2Z,4E)-1-(1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-sulfanylocta-2,4,7-trien-1-one is sourced from PubChem (CID 143087963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).