2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile

C24H24N4O3S — CID 87326575

IUPAC2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile
SMILESN#CCN1c2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2OCS1(O)O
InChIInChI=1S/C24H24N4O3S/c25-13-14-28-21-15-20(17-5-2-1-3-6-17)22(27-23(21)31-16-32(28,29)30)18-7-9-19(10-8-18)24(26)11-4-12-24/h1-3,5-10,15,29-30H,4,11-12,14,16,26H2
InChIKeyPGDYVGNGVMKNDW-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.10
Rot. Bonds4

About 2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile

2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile (PubChem CID 87326575) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile
PubChem CID87326575
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile
SMILESN#CCN1c2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2OCS1(O)O
InChIInChI=1S/C24H24N4O3S/c25-13-14-28-21-15-20(17-5-2-1-3-6-17)22(27-23(21)31-16-32(28,29)30)18-7-9-19(10-8-18)24(26)11-4-12-24/h1-3,5-10,15,29-30H,4,11-12,14,16,26H2
InChIKeyPGDYVGNGVMKNDW-UHFFFAOYSA-N
XLogP5.10
TPSA115.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile?
The IUPAC name of 2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile (CID 87326575) is 2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile?
The canonical SMILES for 2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile is N#CCN1c2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2OCS1(O)O.
What is the InChIKey of 2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile?
The InChIKey is PGDYVGNGVMKNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c25-13-14-28-21-15-20(17-5-2-1-3-6-17)22(27-23(21)31-16-32(28,29)30)18-7-9-19(10-8-18)24(26)11-4-12-24/h1-3,5-10,15,29-30H,4,11-12,14,16,26H2.
What are the key properties of 2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile?
2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile has a molecular weight of 448.55 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile is sourced from PubChem (CID 87326575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).