2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

C21H24N2O3S — CID 51132756

IUPAC2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCSc1cc2c(cc1NCC(=O)NC1CCCc3ccccc31)OCCO2
InChIInChI=1S/C21H24N2O3S/c1-27-20-12-19-18(25-9-10-26-19)11-17(20)22-13-21(24)23-16-8-4-6-14-5-2-3-7-15(14)16/h2-3,5,7,11-12,16,22H,4,6,8-10,13H2,1H3,(H,23,24)
InChIKeyVFXGRLVRLBZVBI-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.79
Rot. Bonds5

About 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 51132756) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
PubChem CID51132756
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCSc1cc2c(cc1NCC(=O)NC1CCCc3ccccc31)OCCO2
InChIInChI=1S/C21H24N2O3S/c1-27-20-12-19-18(25-9-10-26-19)11-17(20)22-13-21(24)23-16-8-4-6-14-5-2-3-7-15(14)16/h2-3,5,7,11-12,16,22H,4,6,8-10,13H2,1H3,(H,23,24)
InChIKeyVFXGRLVRLBZVBI-UHFFFAOYSA-N
XLogP3.79
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4,5-dimethoxyanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 42893836
2-[2-(methylsulfonylmethyl)anilino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 52537482
3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51456009
2-(2-methyl-5-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 47018416
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7986649
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7986648
2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55919117
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9166290
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92684650
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7456949
2-[[(1R)-2-methyl-1-phenylpropyl]amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9132035
2-[[(1R)-1-phenylethyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8898719

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 51132756) is 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is CSc1cc2c(cc1NCC(=O)NC1CCCc3ccccc31)OCCO2.
What is the InChIKey of 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is VFXGRLVRLBZVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-27-20-12-19-18(25-9-10-26-19)11-17(20)22-13-21(24)23-16-8-4-6-14-5-2-3-7-15(14)16/h2-3,5,7,11-12,16,22H,4,6,8-10,13H2,1H3,(H,23,24).
What are the key properties of 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 384.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 51132756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).