N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide

C22H23N3O4S2 — CID 18775312

IUPACN-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)c1ccc(CNC(C)=O)s1
InChIInChI=1S/C22H23N3O4S2/c1-3-25-17(15-4-6-19-20(10-15)29-9-8-28-19)12-24-22(25)30-13-18(27)21-7-5-16(31-21)11-23-14(2)26/h4-7,10,12H,3,8-9,11,13H2,1-2H3,(H,23,26)
InChIKeyMWBZQWIELBLNMU-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.01
Rot. Bonds8

About N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide

N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide (PubChem CID 18775312) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide
PubChem CID18775312
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC NameN-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)c1ccc(CNC(C)=O)s1
InChIInChI=1S/C22H23N3O4S2/c1-3-25-17(15-4-6-19-20(10-15)29-9-8-28-19)12-24-22(25)30-13-18(27)21-7-5-16(31-21)11-23-14(2)26/h4-7,10,12H,3,8-9,11,13H2,1-2H3,(H,23,26)
InChIKeyMWBZQWIELBLNMU-UHFFFAOYSA-N
XLogP4.01
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide (CID 18775312) is N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)c1ccc(CNC(C)=O)s1.
What is the InChIKey of N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide?
The InChIKey is MWBZQWIELBLNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-3-25-17(15-4-6-19-20(10-15)29-9-8-28-19)12-24-22(25)30-13-18(27)21-7-5-16(31-21)11-23-14(2)26/h4-7,10,12H,3,8-9,11,13H2,1-2H3,(H,23,26).
What are the key properties of N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide?
N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 18775312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).