(3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H19NO3S — CID 2715568

IUPAC(3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCSc1ccc(CN(C)C(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H19NO3S/c1-19(11-13-7-9-14(23-2)10-8-13)18(20)17-12-21-15-5-3-4-6-16(15)22-17/h3-10,17H,11-12H2,1-2H3/t17-/m0/s1
InChIKeyBIAXXQITDIDPBS-KRWDZBQOSA-N
MW329.42 g/mol
LogP3.21
Rot. Bonds4

About (3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2715568) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2715568
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCSc1ccc(CN(C)C(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H19NO3S/c1-19(11-13-7-9-14(23-2)10-8-13)18(20)17-12-21-15-5-3-4-6-16(15)22-17/h3-10,17H,11-12H2,1-2H3/t17-/m0/s1
InChIKeyBIAXXQITDIDPBS-KRWDZBQOSA-N
XLogP3.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134054803
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24515244
(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9094456
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
(3R)-N-[(3-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8960536
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51233290
N-(2-hydroxy-2-methylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79291238
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 76929190
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64512005
N-benzyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42904694
N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17015071
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317712

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2715568) is (3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CSc1ccc(CN(C)C(=O)[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BIAXXQITDIDPBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-19(11-13-7-9-14(23-2)10-8-13)18(20)17-12-21-15-5-3-4-6-16(15)22-17/h3-10,17H,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 329.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2715568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).