N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

C18H17N3O3S — CID 2162573

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1
InChIInChI=1S/C18H17N3O3S/c1-11-2-4-13-14(8-11)21-18(20-13)25-10-17(22)19-12-3-5-15-16(9-12)24-7-6-23-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyKYXTWHJZADAXOZ-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.37
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 2162573) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID2162573
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1
InChIInChI=1S/C18H17N3O3S/c1-11-2-4-13-14(8-11)21-18(20-13)25-10-17(22)19-12-3-5-15-16(9-12)24-7-6-23-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyKYXTWHJZADAXOZ-UHFFFAOYSA-N
XLogP3.37
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 2162573) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is KYXTWHJZADAXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-2-4-13-14(8-11)21-18(20-13)25-10-17(22)19-12-3-5-15-16(9-12)24-7-6-23-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 355.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2162573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).