(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one

C26H27N3O4S — CID 2609523

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)N2CCCC[C@@H]2C)cc1
InChIInChI=1S/C26H27N3O4S/c1-17-6-9-20(10-7-17)29-25(31)21(13-19-8-11-22-23(14-19)33-16-32-22)27-26(29)34-15-24(30)28-12-4-3-5-18(28)2/h6-11,13-14,18H,3-5,12,15-16H2,1-2H3/b21-13-/t18-/m0/s1
InChIKeyDDKHKDMSJYTOJF-PKIWBCANSA-N
MW477.59 g/mol
LogP4.60
Rot. Bonds4

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one (PubChem CID 2609523) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one
PubChem CID2609523
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)N2CCCC[C@@H]2C)cc1
InChIInChI=1S/C26H27N3O4S/c1-17-6-9-20(10-7-17)29-25(31)21(13-19-8-11-22-23(14-19)33-16-32-22)27-26(29)34-15-24(30)28-12-4-3-5-18(28)2/h6-11,13-14,18H,3-5,12,15-16H2,1-2H3/b21-13-/t18-/m0/s1
InChIKeyDDKHKDMSJYTOJF-PKIWBCANSA-N
XLogP4.60
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 6307576
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
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
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-butylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 78812840
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 2609509
(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
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
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 46689245

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one (CID 2609523) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one is Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)N2CCCC[C@@H]2C)cc1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one?
The InChIKey is DDKHKDMSJYTOJF-PKIWBCANSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-17-6-9-20(10-7-17)29-25(31)21(13-19-8-11-22-23(14-19)33-16-32-22)27-26(29)34-15-24(30)28-12-4-3-5-18(28)2/h6-11,13-14,18H,3-5,12,15-16H2,1-2H3/b21-13-/t18-/m0/s1.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one has a molecular weight of 477.59 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one is sourced from PubChem (CID 2609523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).