N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide

C22H27N3O4S — CID 78311462

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSC2NC(=O)CC(c3ccccc3)N2)cc1OC
InChIInChI=1S/C22H27N3O4S/c1-28-18-9-8-15(12-19(18)29-2)10-11-23-21(27)14-30-22-24-17(13-20(26)25-22)16-6-4-3-5-7-16/h3-9,12,17,22,24H,10-11,13-14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyOCKNGBYNBMWRKR-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.23
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide (PubChem CID 78311462) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
PubChem CID78311462
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSC2NC(=O)CC(c3ccccc3)N2)cc1OC
InChIInChI=1S/C22H27N3O4S/c1-28-18-9-8-15(12-19(18)29-2)10-11-23-21(27)14-30-22-24-17(13-20(26)25-22)16-6-4-3-5-7-16/h3-9,12,17,22,24H,10-11,13-14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyOCKNGBYNBMWRKR-UHFFFAOYSA-N
XLogP2.23
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-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-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 2862508
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46294811
3-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 110297293
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667389
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxocyclohexyl)acetamide
CID 101465774
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperazin-2-ylacetamide
CID 69348391
1-benzoyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110298322
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-morpholin-2-ylacetamide
CID 119675375
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-5-phenylpentanamide
CID 20969090

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide (CID 78311462) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide is COc1ccc(CCNC(=O)CSC2NC(=O)CC(c3ccccc3)N2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide?
The InChIKey is OCKNGBYNBMWRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-28-18-9-8-15(12-19(18)29-2)10-11-23-21(27)14-30-22-24-17(13-20(26)25-22)16-6-4-3-5-7-16/h3-9,12,17,22,24H,10-11,13-14H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide has a molecular weight of 429.54 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 78311462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).