2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile

C27H25ClN4O2S — CID 118182366

IUPAC2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4cccnc4)cc3)C2=S)ccc(C#N)c1Cl
InChIInChI=1S/C27H25ClN4O2S/c1-18-23(12-9-20(16-29)24(18)28)32-25(33)27(2,3)31(26(32)35)14-5-15-34-22-10-7-19(8-11-22)21-6-4-13-30-17-21/h4,6-13,17H,5,14-15H2,1-3H3
InChIKeyBHSVAFBXJDBXGK-UHFFFAOYSA-N
MW505.04 g/mol
LogP5.76
Rot. Bonds7

About 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile

2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile (PubChem CID 118182366) has the molecular formula C27H25ClN4O2S and a molecular weight of 505.04 g/mol. Its IUPAC name is 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
PubChem CID118182366
Molecular FormulaC27H25ClN4O2S
Molecular Weight505.04 g/mol
Exact Mass504.14
IUPAC Name2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4cccnc4)cc3)C2=S)ccc(C#N)c1Cl
InChIInChI=1S/C27H25ClN4O2S/c1-18-23(12-9-20(16-29)24(18)28)32-25(33)27(2,3)31(26(32)35)14-5-15-34-22-10-7-19(8-11-22)21-6-4-13-30-17-21/h4,6-13,17H,5,14-15H2,1-3H3
InChIKeyBHSVAFBXJDBXGK-UHFFFAOYSA-N
XLogP5.76
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
CID 163644528
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
CID 88561384
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 118182410
3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 123972321
2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 88561231
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
2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile
CID 129252668
4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
CID 88561229
3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one
CID 159816092
4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118182315
4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88561421
4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88561323

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile (CID 118182366) is 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4cccnc4)cc3)C2=S)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is BHSVAFBXJDBXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2S/c1-18-23(12-9-20(16-29)24(18)28)32-25(33)27(2,3)31(26(32)35)14-5-15-34-22-10-7-19(8-11-22)21-6-4-13-30-17-21/h4,6-13,17H,5,14-15H2,1-3H3.
What are the key properties of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 505.04 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 118182366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).