N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide

C17H24N2O3S — CID 119938182

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide
SMILESCC(C)(CNC(=O)CC1CSCCN1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O3S/c1-17(2,12-3-4-14-15(7-12)22-11-21-14)10-19-16(20)8-13-9-23-6-5-18-13/h3-4,7,13,18H,5-6,8-11H2,1-2H3,(H,19,20)
InChIKeyFPXHIBSKPDJFEC-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.90
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide

N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide (PubChem CID 119938182) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide
PubChem CID119938182
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide
SMILESCC(C)(CNC(=O)CC1CSCCN1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O3S/c1-17(2,12-3-4-14-15(7-12)22-11-21-14)10-19-16(20)8-13-9-23-6-5-18-13/h3-4,7,13,18H,5-6,8-11H2,1-2H3,(H,19,20)
InChIKeyFPXHIBSKPDJFEC-UHFFFAOYSA-N
XLogP1.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938870
N-[2-(3-fluorophenyl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide
CID 119939575
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119760103
N-[2-(4-methoxyphenyl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938117
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935893
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119935250
3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
CID 119760047
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]pyrrolidine-3-carboxamide
CID 119760054
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133
N-[2-(3,4-dichlorophenyl)propan-2-yl]-2-thiomorpholin-3-ylacetamide
CID 119938128

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide (CID 119938182) is N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide is CC(C)(CNC(=O)CC1CSCCN1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide?
The InChIKey is FPXHIBSKPDJFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-17(2,12-3-4-14-15(7-12)22-11-21-14)10-19-16(20)8-13-9-23-6-5-18-13/h3-4,7,13,18H,5-6,8-11H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide?
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide has a molecular weight of 336.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide is sourced from PubChem (CID 119938182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).