2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C18H15Cl2N3O3S — CID 25369728

IUPAC2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CSc1nc2c(Cl)cc(Cl)cc2[nH]1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H15Cl2N3O3S/c19-10-6-12(20)17-13(7-10)22-18(23-17)27-9-16(24)21-11-2-3-14-15(8-11)26-5-1-4-25-14/h2-3,6-8H,1,4-5,9H2,(H,21,24)(H,22,23)
InChIKeyDVIPJWDCVRIAIA-UHFFFAOYSA-N
MW424.31 g/mol
LogP4.76
Rot. Bonds4

About 2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 25369728) has the molecular formula C18H15Cl2N3O3S and a molecular weight of 424.31 g/mol. Its IUPAC name is 2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID25369728
Molecular FormulaC18H15Cl2N3O3S
Molecular Weight424.31 g/mol
Exact Mass423.02
IUPAC Name2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CSc1nc2c(Cl)cc(Cl)cc2[nH]1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H15Cl2N3O3S/c19-10-6-12(20)17-13(7-10)22-18(23-17)27-9-16(24)21-11-2-3-14-15(8-11)26-5-1-4-25-14/h2-3,6-8H,1,4-5,9H2,(H,21,24)(H,22,23)
InChIKeyDVIPJWDCVRIAIA-UHFFFAOYSA-N
XLogP4.76
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 39922095
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163326111
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-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1304709
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 8642901
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 18206805
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27572481
N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956712
2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide
CID 42894046
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 22428715
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 25369728) is 2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is O=C(CSc1nc2c(Cl)cc(Cl)cc2[nH]1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is DVIPJWDCVRIAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3S/c19-10-6-12(20)17-13(7-10)22-18(23-17)27-9-16(24)21-11-2-3-14-15(8-11)26-5-1-4-25-14/h2-3,6-8H,1,4-5,9H2,(H,21,24)(H,22,23).
What are the key properties of 2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 424.31 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 25369728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).