N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

C27H31N3O4S — CID 16507183

IUPACN-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(/C=C2\N=C(SCC(=O)NCC3CCCCC3)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C27H31N3O4S/c1-33-22-13-11-19(12-14-22)15-24-26(32)30(21-9-6-10-23(16-21)34-2)27(29-24)35-18-25(31)28-17-20-7-4-3-5-8-20/h6,9-16,20H,3-5,7-8,17-18H2,1-2H3,(H,28,31)/b24-15-
InChIKeyDLPUFQXUYUJUMT-IWIPYMOSSA-N
MW493.63 g/mol
LogP4.88
Rot. Bonds8

About N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (PubChem CID 16507183) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
PubChem CID16507183
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(/C=C2\N=C(SCC(=O)NCC3CCCCC3)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C27H31N3O4S/c1-33-22-13-11-19(12-14-22)15-24-26(32)30(21-9-6-10-23(16-21)34-2)27(29-24)35-18-25(31)28-17-20-7-4-3-5-8-20/h6,9-16,20H,3-5,7-8,17-18H2,1-2H3,(H,28,31)/b24-15-
InChIKeyDLPUFQXUYUJUMT-IWIPYMOSSA-N
XLogP4.88
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (CID 16507183) is N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is COc1ccc(/C=C2\N=C(SCC(=O)NCC3CCCCC3)N(c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
The InChIKey is DLPUFQXUYUJUMT-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-33-22-13-11-19(12-14-22)15-24-26(32)30(21-9-6-10-23(16-21)34-2)27(29-24)35-18-25(31)28-17-20-7-4-3-5-8-20/h6,9-16,20H,3-5,7-8,17-18H2,1-2H3,(H,28,31)/b24-15-.
What are the key properties of N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide has a molecular weight of 493.63 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 16507183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).