N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

C21H27N3O3S — CID 8809820

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)nc(C)c1C
InChIInChI=1S/C21H27N3O3S/c1-12(2)20(16-6-7-17-18(10-16)27-9-8-26-17)24-19(25)11-28-21-22-14(4)13(3)15(5)23-21/h6-7,10,12,20H,8-9,11H2,1-5H3,(H,24,25)/t20-/m0/s1
InChIKeyVIXAGDPSIKPJJQ-FQEVSTJZSA-N
MW401.53 g/mol
LogP3.78
Rot. Bonds6

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 8809820) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID8809820
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)nc(C)c1C
InChIInChI=1S/C21H27N3O3S/c1-12(2)20(16-6-7-17-18(10-16)27-9-8-26-17)24-19(25)11-28-21-22-14(4)13(3)15(5)23-21/h6-7,10,12,20H,8-9,11H2,1-5H3,(H,24,25)/t20-/m0/s1
InChIKeyVIXAGDPSIKPJJQ-FQEVSTJZSA-N
XLogP3.78
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 84965306
2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8871200
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8681460
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 51923721
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24574004
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
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135717649
2-(5-chloro-3-methyl-1,2-oxazol-4-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 52512623
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8580928

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 8809820) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is Cc1nc(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)nc(C)c1C.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is VIXAGDPSIKPJJQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-12(2)20(16-6-7-17-18(10-16)27-9-8-26-17)24-19(25)11-28-21-22-14(4)13(3)15(5)23-21/h6-7,10,12,20H,8-9,11H2,1-5H3,(H,24,25)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 401.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 8809820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).