N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide

C22H23N3O5S — CID 42908829

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide
SMILESCC1(CSc2ccccc2C(=O)NCCc2ccc3c(c2)OCCO3)NC(=O)NC1=O
InChIInChI=1S/C22H23N3O5S/c1-22(20(27)24-21(28)25-22)13-31-18-5-3-2-4-15(18)19(26)23-9-8-14-6-7-16-17(12-14)30-11-10-29-16/h2-7,12H,8-11,13H2,1H3,(H,23,26)(H2,24,25,27,28)
InChIKeyKMBZHGOIROTORR-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.12
Rot. Bonds7

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide (PubChem CID 42908829) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide
PubChem CID42908829
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide
SMILESCC1(CSc2ccccc2C(=O)NCCc2ccc3c(c2)OCCO3)NC(=O)NC1=O
InChIInChI=1S/C22H23N3O5S/c1-22(20(27)24-21(28)25-22)13-31-18-5-3-2-4-15(18)19(26)23-9-8-14-6-7-16-17(12-14)30-11-10-29-16/h2-7,12H,8-11,13H2,1H3,(H,23,26)(H2,24,25,27,28)
InChIKeyKMBZHGOIROTORR-UHFFFAOYSA-N
XLogP2.12
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzamide
CID 9400622
N-[(2-methoxyphenyl)methyl]-2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzamide
CID 9404800
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methoxybenzamide
CID 110787875
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,4-dimethylbenzamide
CID 17397216
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide
CID 110787485
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 120666625
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-benzofuran-2-carboxamide
CID 2603932
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzoylbenzamide
CID 17491004
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 73010512
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(2-fluorophenyl)furan-2-carboxamide
CID 51109880

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide (CID 42908829) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide is CC1(CSc2ccccc2C(=O)NCCc2ccc3c(c2)OCCO3)NC(=O)NC1=O.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide?
The InChIKey is KMBZHGOIROTORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-22(20(27)24-21(28)25-22)13-31-18-5-3-2-4-15(18)19(26)23-9-8-14-6-7-16-17(12-14)30-11-10-29-16/h2-7,12H,8-11,13H2,1H3,(H,23,26)(H2,24,25,27,28).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide has a molecular weight of 441.51 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 42908829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).