2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

C25H25NO3S — CID 74577193

IUPAC2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCc2ccc(-c3ccccc3)cc2)C2COC(O2)C1Sc1ccccc1
InChIInChI=1S/C25H25NO3S/c27-23-22(21-16-28-25(29-21)24(23)30-20-9-5-2-6-10-20)26-15-17-11-13-19(14-12-17)18-7-3-1-4-8-18/h1-14,21-27H,15-16H2
InChIKeyFQPQNNAHXRGPHS-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.09
Rot. Bonds6

About 2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 74577193) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID74577193
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCc2ccc(-c3ccccc3)cc2)C2COC(O2)C1Sc1ccccc1
InChIInChI=1S/C25H25NO3S/c27-23-22(21-16-28-25(29-21)24(23)30-20-9-5-2-6-10-20)26-15-17-11-13-19(14-12-17)18-7-3-1-4-8-18/h1-14,21-27H,15-16H2
InChIKeyFQPQNNAHXRGPHS-UHFFFAOYSA-N
XLogP4.09
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

2-(benzylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419426
(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314377
2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419432
(1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960352
4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419476
(1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163148833
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338162
(1S,2S,3S,4R,5R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 45360555
2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163007846
2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163056822
(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960581
4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 162791100

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 74577193) is 2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is OC1C(NCc2ccc(-c3ccccc3)cc2)C2COC(O2)C1Sc1ccccc1.
What is the InChIKey of 2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is FQPQNNAHXRGPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c27-23-22(21-16-28-25(29-21)24(23)30-20-9-5-2-6-10-20)26-15-17-11-13-19(14-12-17)18-7-3-1-4-8-18/h1-14,21-27H,15-16H2.
What are the key properties of 2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 419.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 74577193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).