N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide

C21H25NO2S — CID 133210947

IUPACN-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide
SMILESCC(Sc1ccccc1)C(=O)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H25NO2S/c1-17(25-19-10-6-3-7-11-19)20(23)22-16-21(12-14-24-15-13-21)18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3,(H,22,23)
InChIKeyVQDCEHZYJGGQIC-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.03
Rot. Bonds6

About N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide

N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide (PubChem CID 133210947) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide
PubChem CID133210947
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC NameN-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide
SMILESCC(Sc1ccccc1)C(=O)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H25NO2S/c1-17(25-19-10-6-3-7-11-19)20(23)22-16-21(12-14-24-15-13-21)18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3,(H,22,23)
InChIKeyVQDCEHZYJGGQIC-UHFFFAOYSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-phenyloxan-4-yl)methyl]-2-pyrrolidin-1-ylpropanamide;hydrochloride
CID 44828372
(2S)-N-[(4-phenyloxan-4-yl)methyl]-2-piperidin-1-ylpropanamide
CID 755199
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 75538689
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 60578416
3-amino-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 119731118
2-(4-methoxyphenoxy)-N-[(4-phenyloxan-4-yl)methyl]propanamide
CID 133228915
4-amino-N-[(4-phenyloxan-4-yl)methyl]pentanamide
CID 120560576
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 111454581
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
2-morpholin-4-yl-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 110446352
N'-[(4-phenyloxan-4-yl)methyl]-N-propyloxamide
CID 27451627

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide?
The IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide (CID 133210947) is N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide.
What is the SMILES notation for N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide?
The canonical SMILES for N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide is CC(Sc1ccccc1)C(=O)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide?
The InChIKey is VQDCEHZYJGGQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-17(25-19-10-6-3-7-11-19)20(23)22-16-21(12-14-24-15-13-21)18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3,(H,22,23).
What are the key properties of N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide?
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide has a molecular weight of 355.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 133210947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).