N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide

C16H24N2O2S — CID 154576836

IUPACN-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SC(C)C(=O)NCC2(N)CCOCC2)cc1
InChIInChI=1S/C16H24N2O2S/c1-12-3-5-14(6-4-12)21-13(2)15(19)18-11-16(17)7-9-20-10-8-16/h3-6,13H,7-11,17H2,1-2H3,(H,18,19)
InChIKeyIDHBDKNSPSAAOG-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.10
Rot. Bonds5

About N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide

N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 154576836) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID154576836
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SC(C)C(=O)NCC2(N)CCOCC2)cc1
InChIInChI=1S/C16H24N2O2S/c1-12-3-5-14(6-4-12)21-13(2)15(19)18-11-16(17)7-9-20-10-8-16/h3-6,13H,7-11,17H2,1-2H3,(H,18,19)
InChIKeyIDHBDKNSPSAAOG-UHFFFAOYSA-N
XLogP2.10
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 131912764
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide
CID 133210947
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78760732
2-(4-methylphenyl)sulfanyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133206073
2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide
CID 131919326
(2R)-N-(2-methoxyethyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082812
2-(4-methylphenyl)sulfanyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190400
4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid
CID 120541875
(2S)-N-(3-methoxypropyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082799
(2R)-2-(4-methylphenyl)sulfanyl-N-(2-phenylsulfanylethyl)propanamide
CID 9483097
(2S)-2-(4-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]propanamide
CID 39758716
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 848333

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide (CID 154576836) is N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SC(C)C(=O)NCC2(N)CCOCC2)cc1.
What is the InChIKey of N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is IDHBDKNSPSAAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12-3-5-14(6-4-12)21-13(2)15(19)18-11-16(17)7-9-20-10-8-16/h3-6,13H,7-11,17H2,1-2H3,(H,18,19).
What are the key properties of N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide?
N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 308.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 154576836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).