N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide

C27H29NO3S — CID 60578416

IUPACN-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide
SMILESCOc1ccc(C2(CNC(=O)C(Sc3ccccc3)c3ccccc3)CCOCC2)cc1
InChIInChI=1S/C27H29NO3S/c1-30-23-14-12-22(13-15-23)27(16-18-31-19-17-27)20-28-26(29)25(21-8-4-2-5-9-21)32-24-10-6-3-7-11-24/h2-15,25H,16-20H2,1H3,(H,28,29)
InChIKeyKNCUVQDDEIXJGK-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.39
Rot. Bonds8

About N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide

N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide (PubChem CID 60578416) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide
PubChem CID60578416
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC NameN-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide
SMILESCOc1ccc(C2(CNC(=O)C(Sc3ccccc3)c3ccccc3)CCOCC2)cc1
InChIInChI=1S/C27H29NO3S/c1-30-23-14-12-22(13-15-23)27(16-18-31-19-17-27)20-28-26(29)25(21-8-4-2-5-9-21)32-24-10-6-3-7-11-24/h2-15,25H,16-20H2,1H3,(H,28,29)
InChIKeyKNCUVQDDEIXJGK-UHFFFAOYSA-N
XLogP5.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-phenylpropanamide
CID 119749994
2-(4-methoxyphenoxy)-N-[(4-phenyloxan-4-yl)methyl]propanamide
CID 133228915
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-2,2-diphenylacetamide
CID 113090745
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide
CID 133210947
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677397
2-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpentanamide
CID 119750018
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-phenylpropanamide
CID 27448950
1-[1-(4-methoxyphenyl)-2-methylpropyl]-3-[(4-phenyloxan-4-yl)methyl]urea
CID 55794290
1-(2-fluorophenyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]urea
CID 47071711
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide
CID 100718161
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56581468
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,2-diphenylacetamide
CID 60575805

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide?
The IUPAC name of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide (CID 60578416) is N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide?
The canonical SMILES for N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide is COc1ccc(C2(CNC(=O)C(Sc3ccccc3)c3ccccc3)CCOCC2)cc1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide?
The InChIKey is KNCUVQDDEIXJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S/c1-30-23-14-12-22(13-15-23)27(16-18-31-19-17-27)20-28-26(29)25(21-8-4-2-5-9-21)32-24-10-6-3-7-11-24/h2-15,25H,16-20H2,1H3,(H,28,29).
What are the key properties of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide?
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide has a molecular weight of 447.60 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 60578416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).