tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium

C20H25ClF2N4O2S — CID 174056206

IUPACtert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(Cl)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C20H25ClF2N4O2S/c1-12(25-30(29)19(2,3)4)14-10-13(21)11-15-16(14)24-18(26(5)17(15)28)27-8-6-20(22,23)7-9-27/h10-11H,6-9H2,1-5H3
InChIKeyDJRMYAYMNQHSFB-UHFFFAOYSA-N
MW458.96 g/mol
LogP4.09
Rot. Bonds3

About tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium

tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (PubChem CID 174056206) has the molecular formula C20H25ClF2N4O2S and a molecular weight of 458.96 g/mol. Its IUPAC name is tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
PubChem CID174056206
Molecular FormulaC20H25ClF2N4O2S
Molecular Weight458.96 g/mol
Exact Mass458.14
IUPAC Nametert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(Cl)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C20H25ClF2N4O2S/c1-12(25-30(29)19(2,3)4)14-10-13(21)11-15-16(14)24-18(26(5)17(15)28)27-8-6-20(22,23)7-9-27/h10-11H,6-9H2,1-5H3
InChIKeyDJRMYAYMNQHSFB-UHFFFAOYSA-N
XLogP4.09
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (CID 174056206) is tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(Cl)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.
What is the InChIKey of tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is DJRMYAYMNQHSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N4O2S/c1-12(25-30(29)19(2,3)4)14-10-13(21)11-15-16(14)24-18(26(5)17(15)28)27-8-6-20(22,23)7-9-27/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 458.96 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 174056206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).