(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide

C20H22N2O4S — CID 7652538

IUPAC(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H22N2O4S/c1-13(20(24)22-16-6-4-15(5-7-16)21-14(2)23)27-17-8-9-18-19(12-17)26-11-3-10-25-18/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,23)(H,22,24)/t13-/m0/s1
InChIKeyRTWONTUEUXQXRS-ZDUSSCGKSA-N
MW386.47 g/mol
LogP3.93
Rot. Bonds5

About (2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide

(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide (PubChem CID 7652538) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
PubChem CID7652538
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H22N2O4S/c1-13(20(24)22-16-6-4-15(5-7-16)21-14(2)23)27-17-8-9-18-19(12-17)26-11-3-10-25-18/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,23)(H,22,24)/t13-/m0/s1
InChIKeyRTWONTUEUXQXRS-ZDUSSCGKSA-N
XLogP3.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide 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

(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988625
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 51235796
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide
CID 7976615
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
N-(2,5-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 51235805
(2S)-N-(2,4-dichlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976511
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17410760
(2S)-N-(2-cyanophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976632
(2S)-N-(2-chloro-3-pyridinyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988629

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide (CID 7652538) is (2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide is CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of (2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The InChIKey is RTWONTUEUXQXRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13(20(24)22-16-6-4-15(5-7-16)21-14(2)23)27-17-8-9-18-19(12-17)26-11-3-10-25-18/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,23)(H,22,24)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide has a molecular weight of 386.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide is sourced from PubChem (CID 7652538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).