tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium

C23H36N4O2S — CID 174317987

IUPACtert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium
SMILESCc1cc(C(C)N[S+]([O-])C(C)(C)C)c2nc(N3CCC(C)(C)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C23H36N4O2S/c1-15-13-17(16(2)25-30(29)22(3,4)5)19-18(14-15)20(28)26(8)21(24-19)27-11-9-23(6,7)10-12-27/h13-14,16,25H,9-12H2,1-8H3
InChIKeyVLJPNDODNAUOON-UHFFFAOYSA-N
MW432.63 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium

tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium (PubChem CID 174317987) has the molecular formula C23H36N4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium
PubChem CID174317987
Molecular FormulaC23H36N4O2S
Molecular Weight432.63 g/mol
Exact Mass432.26
IUPAC Nametert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium
SMILESCc1cc(C(C)N[S+]([O-])C(C)(C)C)c2nc(N3CCC(C)(C)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C23H36N4O2S/c1-15-13-17(16(2)25-30(29)22(3,4)5)19-18(14-15)20(28)26(8)21(24-19)27-11-9-23(6,7)10-12-27/h13-14,16,25H,9-12H2,1-8H3
InChIKeyVLJPNDODNAUOON-UHFFFAOYSA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium (CID 174317987) is tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium is Cc1cc(C(C)N[S+]([O-])C(C)(C)C)c2nc(N3CCC(C)(C)CC3)n(C)c(=O)c2c1.
What is the InChIKey of tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium?
The InChIKey is VLJPNDODNAUOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2S/c1-15-13-17(16(2)25-30(29)22(3,4)5)19-18(14-15)20(28)26(8)21(24-19)27-11-9-23(6,7)10-12-27/h13-14,16,25H,9-12H2,1-8H3.
What are the key properties of tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium?
tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium has a molecular weight of 432.63 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium is sourced from PubChem (CID 174317987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).