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

C18H18ClN3O3S — CID 163326111

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
SMILESCc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1.Cl
InChIInChI=1S/C18H17N3O3S.ClH/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);1H
InChIKeyLNVLPCWZRDBQBF-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.80
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride (PubChem CID 163326111) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
PubChem CID163326111
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
SMILESCc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1.Cl
InChIInChI=1S/C18H17N3O3S.ClH/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);1H
InChIKeyLNVLPCWZRDBQBF-UHFFFAOYSA-N
XLogP3.80
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1304709
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[7-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325035
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2517351
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324815
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 6460760
2-[methyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 2522726
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
N-(1,3-benzodioxol-5-yl)-2-[(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide
CID 137442059
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 1155973
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906832

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;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride (CID 163326111) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride is Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1.Cl.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride?
The InChIKey is LNVLPCWZRDBQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S.ClH/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);1H.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride has a molecular weight of 391.88 g/mol, XLogP of 3.80, 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;hydrochloride is sourced from PubChem (CID 163326111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).