N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide

C22H18N4O3S — CID 53178256

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide
SMILESO=C(Cn1cnc(-c2nc(-c3ccccc3)cs2)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O3S/c27-21(23-9-15-6-7-19-20(8-15)29-14-28-19)11-26-10-17(24-13-26)22-25-18(12-30-22)16-4-2-1-3-5-16/h1-8,10,12-13H,9,11,14H2,(H,23,27)
InChIKeyYADCNLRWIZDWGD-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.72
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide (PubChem CID 53178256) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide
PubChem CID53178256
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide
SMILESO=C(Cn1cnc(-c2nc(-c3ccccc3)cs2)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O3S/c27-21(23-9-15-6-7-19-20(8-15)29-14-28-19)11-26-10-17(24-13-26)22-25-18(12-30-22)16-4-2-1-3-5-16/h1-8,10,12-13H,9,11,14H2,(H,23,27)
InChIKeyYADCNLRWIZDWGD-UHFFFAOYSA-N
XLogP3.72
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide (CID 53178256) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide is O=C(Cn1cnc(-c2nc(-c3ccccc3)cs2)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide?
The InChIKey is YADCNLRWIZDWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c27-21(23-9-15-6-7-19-20(8-15)29-14-28-19)11-26-10-17(24-13-26)22-25-18(12-30-22)16-4-2-1-3-5-16/h1-8,10,12-13H,9,11,14H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide has a molecular weight of 418.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]acetamide is sourced from PubChem (CID 53178256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).