N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide

C25H28N4O2S — CID 4790373

IUPACN-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSC2=NC(C(C)C)C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28N4O2S/c1-17(2)23-24(31)29(21-12-8-19(4)9-13-21)25(27-23)32-16-22(30)28(15-5-14-26)20-10-6-18(3)7-11-20/h6-13,17,23H,5,15-16H2,1-4H3
InChIKeyFNZYLEDKEKTLDH-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.71
Rot. Bonds7

About N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide

N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide (PubChem CID 4790373) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide
PubChem CID4790373
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSC2=NC(C(C)C)C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28N4O2S/c1-17(2)23-24(31)29(21-12-8-19(4)9-13-21)25(27-23)32-16-22(30)28(15-5-14-26)20-10-6-18(3)7-11-20/h6-13,17,23H,5,15-16H2,1-4H3
InChIKeyFNZYLEDKEKTLDH-UHFFFAOYSA-N
XLogP4.71
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide (CID 4790373) is N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide is Cc1ccc(N(CCC#N)C(=O)CSC2=NC(C(C)C)C(=O)N2c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide?
The InChIKey is FNZYLEDKEKTLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-17(2)23-24(31)29(21-12-8-19(4)9-13-21)25(27-23)32-16-22(30)28(15-5-14-26)20-10-6-18(3)7-11-20/h6-13,17,23H,5,15-16H2,1-4H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide has a molecular weight of 448.59 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4790373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).