4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane

C27H27N3O3S — CID 170615093

IUPAC4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane
SMILESNc1ccc2c(c1)OCCN2c1ccc(OCc2ccccc2)nc1OCc1ccccc1.S
InChIInChI=1S/C27H25N3O3.H2S/c28-22-11-12-23-25(17-22)31-16-15-30(23)24-13-14-26(32-18-20-7-3-1-4-8-20)29-27(24)33-19-21-9-5-2-6-10-21;/h1-14,17H,15-16,18-19,28H2;1H2
InChIKeyATPPDCADMGXSDP-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.47
Rot. Bonds7

About 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane

4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane (PubChem CID 170615093) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane.

Molecular Properties

Compound Name4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane
PubChem CID170615093
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane
SMILESNc1ccc2c(c1)OCCN2c1ccc(OCc2ccccc2)nc1OCc1ccccc1.S
InChIInChI=1S/C27H25N3O3.H2S/c28-22-11-12-23-25(17-22)31-16-15-30(23)24-13-14-26(32-18-20-7-3-1-4-8-20)29-27(24)33-19-21-9-5-2-6-10-21;/h1-14,17H,15-16,18-19,28H2;1H2
InChIKeyATPPDCADMGXSDP-UHFFFAOYSA-N
XLogP5.47
TPSA69.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane?
The IUPAC name of 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane (CID 170615093) is 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane.
What is the SMILES notation for 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane?
The canonical SMILES for 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane is Nc1ccc2c(c1)OCCN2c1ccc(OCc2ccccc2)nc1OCc1ccccc1.S.
What is the InChIKey of 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane?
The InChIKey is ATPPDCADMGXSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3.H2S/c28-22-11-12-23-25(17-22)31-16-15-30(23)24-13-14-26(32-18-20-7-3-1-4-8-20)29-27(24)33-19-21-9-5-2-6-10-21;/h1-14,17H,15-16,18-19,28H2;1H2.
What are the key properties of 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane?
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane has a molecular weight of 473.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-amine;sulfane is sourced from PubChem (CID 170615093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).