2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide

C25H27N3O4S — CID 2609509

IUPAC2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)NCCC(C)C)cc1
InChIInChI=1S/C25H27N3O4S/c1-16(2)10-11-26-23(29)14-33-25-27-20(12-18-6-9-21-22(13-18)32-15-31-21)24(30)28(25)19-7-4-17(3)5-8-19/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,26,29)/b20-12-
InChIKeyFDPKPZISYCZKQN-NDENLUEZSA-N
MW465.58 g/mol
LogP4.36
Rot. Bonds7

About 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide

2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide (PubChem CID 2609509) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
PubChem CID2609509
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)NCCC(C)C)cc1
InChIInChI=1S/C25H27N3O4S/c1-16(2)10-11-26-23(29)14-33-25-27-20(12-18-6-9-21-22(13-18)32-15-31-21)24(30)28(25)19-7-4-17(3)5-8-19/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,26,29)/b20-12-
InChIKeyFDPKPZISYCZKQN-NDENLUEZSA-N
XLogP4.36
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.36
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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Related Compounds

2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 6307576
2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 4281706
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2629110
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146
2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide
CID 4224673
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(1,2-oxazol-3-yl)acetamide
CID 16592200
5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 72693914
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 2375511
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-butylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 78812840
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one
CID 16504271
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504225

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide (CID 2609509) is 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide is Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)NCCC(C)C)cc1.
What is the InChIKey of 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?
The InChIKey is FDPKPZISYCZKQN-NDENLUEZSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-16(2)10-11-26-23(29)14-33-25-27-20(12-18-6-9-21-22(13-18)32-15-31-21)24(30)28(25)19-7-4-17(3)5-8-19/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,26,29)/b20-12-.
What are the key properties of 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide has a molecular weight of 465.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 2609509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).