N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide

C17H13Cl2N3O3S — CID 39922095

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(Cl)cc(Cl)cc2[nH]1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13Cl2N3O3S/c18-10-4-11(19)16-12(5-10)21-17(22-16)26-7-15(23)20-6-9-1-2-13-14(3-9)25-8-24-13/h1-5H,6-8H2,(H,20,23)(H,21,22)
InChIKeyIVEZSXRKZFFGGJ-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.01
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 39922095) has the molecular formula C17H13Cl2N3O3S and a molecular weight of 410.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID39922095
Molecular FormulaC17H13Cl2N3O3S
Molecular Weight410.28 g/mol
Exact Mass409.01
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(Cl)cc(Cl)cc2[nH]1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13Cl2N3O3S/c18-10-4-11(19)16-12(5-10)21-17(22-16)26-7-15(23)20-6-9-1-2-13-14(3-9)25-8-24-13/h1-5H,6-8H2,(H,20,23)(H,21,22)
InChIKeyIVEZSXRKZFFGGJ-UHFFFAOYSA-N
XLogP4.01
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 728900
2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 25369728
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17431563
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2615530
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 135637177
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 2980599
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 4965222
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(6-chloro-1,3-benzodioxol-5-yl)acetamide
CID 24567653

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 39922095) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2c(Cl)cc(Cl)cc2[nH]1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is IVEZSXRKZFFGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3S/c18-10-4-11(19)16-12(5-10)21-17(22-16)26-7-15(23)20-6-9-1-2-13-14(3-9)25-8-24-13/h1-5H,6-8H2,(H,20,23)(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 410.28 g/mol, XLogP of 4.01, 5 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-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 39922095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).