4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile

C25H31N5O2S — CID 88561382

IUPAC4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2C(=O)C(C)(C)N(CCCOc3ccc(CNC(C)C)nc3)C2=S)ccc1C#N
InChIInChI=1S/C25H31N5O2S/c1-17(2)27-15-20-8-10-22(16-28-20)32-12-6-11-29-24(33)30(23(31)25(29,4)5)21-9-7-19(14-26)18(3)13-21/h7-10,13,16-17,27H,6,11-12,15H2,1-5H3
InChIKeyOLRFVMVLFVQKET-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.94
Rot. Bonds9

About 4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile

4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile (PubChem CID 88561382) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
PubChem CID88561382
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2C(=O)C(C)(C)N(CCCOc3ccc(CNC(C)C)nc3)C2=S)ccc1C#N
InChIInChI=1S/C25H31N5O2S/c1-17(2)27-15-20-8-10-22(16-28-20)32-12-6-11-29-24(33)30(23(31)25(29,4)5)21-9-7-19(14-26)18(3)13-21/h7-10,13,16-17,27H,6,11-12,15H2,1-5H3
InChIKeyOLRFVMVLFVQKET-UHFFFAOYSA-N
XLogP3.94
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile (CID 88561382) is 4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile is Cc1cc(N2C(=O)C(C)(C)N(CCCOc3ccc(CNC(C)C)nc3)C2=S)ccc1C#N.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
The InChIKey is OLRFVMVLFVQKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-17(2)27-15-20-8-10-22(16-28-20)32-12-6-11-29-24(33)30(23(31)25(29,4)5)21-9-7-19(14-26)18(3)13-21/h7-10,13,16-17,27H,6,11-12,15H2,1-5H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile has a molecular weight of 465.62 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 88561382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).