N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide

C23H30N2O3S — CID 8595277

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
SMILESCSc1ccc(CN(C)CC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1
InChIInChI=1S/C23H30N2O3S/c1-16(2)23(18-7-10-20-21(13-18)28-12-11-27-20)24-22(26)15-25(3)14-17-5-8-19(29-4)9-6-17/h5-10,13,16,23H,11-12,14-15H2,1-4H3,(H,24,26)/t23-/m1/s1
InChIKeyODFIZYKACGHQHZ-HSZRJFAPSA-N
MW414.57 g/mol
LogP4.12
Rot. Bonds8

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide (PubChem CID 8595277) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
PubChem CID8595277
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
SMILESCSc1ccc(CN(C)CC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1
InChIInChI=1S/C23H30N2O3S/c1-16(2)23(18-7-10-20-21(13-18)28-12-11-27-20)24-22(26)15-25(3)14-17-5-8-19(29-4)9-6-17/h5-10,13,16,23H,11-12,14-15H2,1-4H3,(H,24,26)/t23-/m1/s1
InChIKeyODFIZYKACGHQHZ-HSZRJFAPSA-N
XLogP4.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8541042
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
CID 9258458
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 84965306
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 51226355
N-cyclopropyl-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 8911245
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28560327
3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 41215173
2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8871200
3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 41215221
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772715

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide (CID 8595277) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide is CSc1ccc(CN(C)CC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
The InChIKey is ODFIZYKACGHQHZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16(2)23(18-7-10-20-21(13-18)28-12-11-27-20)24-22(26)15-25(3)14-17-5-8-19(29-4)9-6-17/h5-10,13,16,23H,11-12,14-15H2,1-4H3,(H,24,26)/t23-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide has a molecular weight of 414.57 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 8595277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).