N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide

C24H19N3O3S — CID 53008467

IUPACN-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
SMILESO=C(CSC1=Nc2ccccc2N=C(c2ccccc2)C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19N3O3S/c28-23(25-17-10-11-21-22(12-17)30-15-29-21)14-31-24-13-20(16-6-2-1-3-7-16)26-18-8-4-5-9-19(18)27-24/h1-12H,13-15H2,(H,25,28)
InChIKeyPVWCTUDRAQFMTC-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.34
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide (PubChem CID 53008467) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
PubChem CID53008467
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
SMILESO=C(CSC1=Nc2ccccc2N=C(c2ccccc2)C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19N3O3S/c28-23(25-17-10-11-21-22(12-17)30-15-29-21)14-31-24-13-20(16-6-2-1-3-7-16)26-18-8-4-5-9-19(18)27-24/h1-12H,13-15H2,(H,25,28)
InChIKeyPVWCTUDRAQFMTC-UHFFFAOYSA-N
XLogP5.34
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-acetylphenyl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53088848
N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109417
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080106
N-(3-chlorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088884
2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 53043246
N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 22579083
N-(4-fluoro-3-methylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088960
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 53043245
ethyl 4-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate
CID 53109409
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(4-ethylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088946

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide (CID 53008467) is N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide is O=C(CSC1=Nc2ccccc2N=C(c2ccccc2)C1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?
The InChIKey is PVWCTUDRAQFMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S/c28-23(25-17-10-11-21-22(12-17)30-15-29-21)14-31-24-13-20(16-6-2-1-3-7-16)26-18-8-4-5-9-19(18)27-24/h1-12H,13-15H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide has a molecular weight of 429.50 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53008467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).