[2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate

C33H38N6O2S4 — CID 99665436

IUPAC[2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate
SMILESC[C@H]1CCCCN1C(=S)SCC(=O)Nc1ccc(Cc2ccc(NC(=O)CSC(=S)N3CCCC[C@@H]3C)c(C#N)c2)cc1C#N
InChIInChI=1S/C33H38N6O2S4/c1-22-7-3-5-13-38(22)32(42)44-20-30(40)36-28-11-9-24(16-26(28)18-34)15-25-10-12-29(27(17-25)19-35)37-31(41)21-45-33(43)39-14-6-4-8-23(39)2/h9-12,16-17,22-23H,3-8,13-15,20-21H2,1-2H3,(H,36,40)(H,37,41)/t22-,23-/m0/s1
InChIKeyFTDUDUPHZFGYMZ-GOTSBHOMSA-N
MW678.98 g/mol
LogP6.68
Rot. Bonds8

About [2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate

[2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate (PubChem CID 99665436) has the molecular formula C33H38N6O2S4 and a molecular weight of 678.98 g/mol. Its IUPAC name is [2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate
PubChem CID99665436
Molecular FormulaC33H38N6O2S4
Molecular Weight678.98 g/mol
Exact Mass678.19
IUPAC Name[2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate
SMILESC[C@H]1CCCCN1C(=S)SCC(=O)Nc1ccc(Cc2ccc(NC(=O)CSC(=S)N3CCCC[C@@H]3C)c(C#N)c2)cc1C#N
InChIInChI=1S/C33H38N6O2S4/c1-22-7-3-5-13-38(22)32(42)44-20-30(40)36-28-11-9-24(16-26(28)18-34)15-25-10-12-29(27(17-25)19-35)37-31(41)21-45-33(43)39-14-6-4-8-23(39)2/h9-12,16-17,22-23H,3-8,13-15,20-21H2,1-2H3,(H,36,40)(H,37,41)/t22-,23-/m0/s1
InChIKeyFTDUDUPHZFGYMZ-GOTSBHOMSA-N
XLogP6.68
TPSA112.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.98
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate (CID 99665436) is [2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate is C[C@H]1CCCCN1C(=S)SCC(=O)Nc1ccc(Cc2ccc(NC(=O)CSC(=S)N3CCCC[C@@H]3C)c(C#N)c2)cc1C#N.
What is the InChIKey of [2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate?
The InChIKey is FTDUDUPHZFGYMZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C33H38N6O2S4/c1-22-7-3-5-13-38(22)32(42)44-20-30(40)36-28-11-9-24(16-26(28)18-34)15-25-10-12-29(27(17-25)19-35)37-31(41)21-45-33(43)39-14-6-4-8-23(39)2/h9-12,16-17,22-23H,3-8,13-15,20-21H2,1-2H3,(H,36,40)(H,37,41)/t22-,23-/m0/s1.
What are the key properties of [2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate?
[2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate has a molecular weight of 678.98 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyano-4-[[3-cyano-4-[[2-[(2S)-2-methylpiperidine-1-carbothioyl]sulfanylacetyl]amino]phenyl]methyl]anilino]-2-oxoethyl] (2S)-2-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 99665436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).