N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide

C21H21N3O3S — CID 17431563

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
SMILESCc1[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)nc1Cc1ccccc1
InChIInChI=1S/C21H21N3O3S/c1-14-17(9-15-5-3-2-4-6-15)24-21(23-14)28-12-20(25)22-11-16-7-8-18-19(10-16)27-13-26-18/h2-8,10H,9,11-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyXHWUCJDVABFVPD-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.45
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide (PubChem CID 17431563) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
PubChem CID17431563
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
SMILESCc1[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)nc1Cc1ccccc1
InChIInChI=1S/C21H21N3O3S/c1-14-17(9-15-5-3-2-4-6-15)24-21(23-14)28-12-20(25)22-11-16-7-8-18-19(10-16)27-13-26-18/h2-8,10H,9,11-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyXHWUCJDVABFVPD-UHFFFAOYSA-N
XLogP3.45
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethyl-5,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 3208163
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
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CID 28594540
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N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-cycloheptylacetamide
CID 7250949
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3217068

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide (CID 17431563) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide is Cc1[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)nc1Cc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide?
The InChIKey is XHWUCJDVABFVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-17(9-15-5-3-2-4-6-15)24-21(23-14)28-12-20(25)22-11-16-7-8-18-19(10-16)27-13-26-18/h2-8,10H,9,11-13H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 17431563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).