[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium

C35H44F2N4O3S — CID 174350138

IUPAC[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium
SMILESC=C(N[S+]([O-])c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2CCCC)cc1CN1CC(F)(F)C1)/C(C)=C(/C)OC
InChIInChI=1S/C35H44F2N4O3S/c1-6-7-14-32-38-34(17-10-11-18-34)33(42)41(32)20-27-15-16-29(28(19-27)21-40-22-35(36,37)23-40)30-12-8-9-13-31(30)45(43)39-25(3)24(2)26(4)44-5/h8-9,12-13,15-16,19,39H,3,6-7,10-11,14,17-18,20-23H2,1-2,4-5H3/b26-24-
InChIKeyLSAKEKGHYOAWAD-LCUIJRPUSA-N
MW638.83 g/mol
LogP7.11
Rot. Bonds13

About [2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium

[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium (PubChem CID 174350138) has the molecular formula C35H44F2N4O3S and a molecular weight of 638.83 g/mol. Its IUPAC name is [2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Name[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium
PubChem CID174350138
Molecular FormulaC35H44F2N4O3S
Molecular Weight638.83 g/mol
Exact Mass638.31
IUPAC Name[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium
SMILESC=C(N[S+]([O-])c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2CCCC)cc1CN1CC(F)(F)C1)/C(C)=C(/C)OC
InChIInChI=1S/C35H44F2N4O3S/c1-6-7-14-32-38-34(17-10-11-18-34)33(42)41(32)20-27-15-16-29(28(19-27)21-40-22-35(36,37)23-40)30-12-8-9-13-31(30)45(43)39-25(3)24(2)26(4)44-5/h8-9,12-13,15-16,19,39H,3,6-7,10-11,14,17-18,20-23H2,1-2,4-5H3/b26-24-
InChIKeyLSAKEKGHYOAWAD-LCUIJRPUSA-N
XLogP7.11
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium?
The IUPAC name of [2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium (CID 174350138) is [2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium.
What is the SMILES notation for [2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium?
The canonical SMILES for [2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium is C=C(N[S+]([O-])c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2CCCC)cc1CN1CC(F)(F)C1)/C(C)=C(/C)OC.
What is the InChIKey of [2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium?
The InChIKey is LSAKEKGHYOAWAD-LCUIJRPUSA-N. The full InChI is InChI=1S/C35H44F2N4O3S/c1-6-7-14-32-38-34(17-10-11-18-34)33(42)41(32)20-27-15-16-29(28(19-27)21-40-22-35(36,37)23-40)30-12-8-9-13-31(30)45(43)39-25(3)24(2)26(4)44-5/h8-9,12-13,15-16,19,39H,3,6-7,10-11,14,17-18,20-23H2,1-2,4-5H3/b26-24-.
What are the key properties of [2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium?
[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium has a molecular weight of 638.83 g/mol, XLogP of 7.11, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]phenyl]-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174350138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).