N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide

C16H23NO2S — CID 107030011

IUPACN-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide
SMILESCN(CC1CCOCC1)C(=O)C(S)Cc1ccccc1
InChIInChI=1S/C16H23NO2S/c1-17(12-14-7-9-19-10-8-14)16(18)15(20)11-13-5-3-2-4-6-13/h2-6,14-15,20H,7-12H2,1H3
InChIKeyTVQVHJQQYBSWIB-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.41
Rot. Bonds5

About N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide

N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide (PubChem CID 107030011) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide
PubChem CID107030011
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide
SMILESCN(CC1CCOCC1)C(=O)C(S)Cc1ccccc1
InChIInChI=1S/C16H23NO2S/c1-17(12-14-7-9-19-10-8-14)16(18)15(20)11-13-5-3-2-4-6-13/h2-6,14-15,20H,7-12H2,1H3
InChIKeyTVQVHJQQYBSWIB-UHFFFAOYSA-N
XLogP2.41
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-methyl-N-(oxan-4-ylmethyl)-3-phenylpropanamide
CID 53409102
N-methyl-N-(oxan-4-ylmethyl)-2,2-diphenylacetamide
CID 110752410
N-methyl-N-(oxan-4-ylmethyl)-2-phenylacetamide
CID 110752415
(2R)-2-amino-N-methyl-N-(oxan-4-ylmethyl)-2-phenylacetamide
CID 63706468
benzyl N-methyl-N-(oxan-4-ylmethyl)carbamate
CID 110752436
2-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119331843
N-(oxan-4-yl)-3-phenyl-2-sulfanylpropanamide
CID 107023317
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107026032
N-(1-cyclopropylethyl)-N-methyl-3-phenyl-2-sulfanylpropanamide
CID 107023150
N-methyl-N-(oxolan-3-ylmethyl)-2-phenylacetamide
CID 110875875
N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107024425
2-(aminomethyl)-N-methyl-N-(oxan-3-ylmethyl)-3-phenylpropanamide
CID 63713122

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide (CID 107030011) is N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide is CN(CC1CCOCC1)C(=O)C(S)Cc1ccccc1.
What is the InChIKey of N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide?
The InChIKey is TVQVHJQQYBSWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-17(12-14-7-9-19-10-8-14)16(18)15(20)11-13-5-3-2-4-6-13/h2-6,14-15,20H,7-12H2,1H3.
What are the key properties of N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide?
N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide has a molecular weight of 293.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107030011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).