(3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

C20H24FN3O3S — CID 97105500

IUPAC(3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)NCCOc1ccc(F)cc1)C2
InChIInChI=1S/C20H24FN3O3S/c1-20(2,3)16-10-17(25)24-11-13(12-28-19(24)23-16)18(26)22-8-9-27-15-6-4-14(21)5-7-15/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,22,26)/t13-/m1/s1
InChIKeyIXEULRRBACOCJE-CYBMUJFWSA-N
MW405.50 g/mol
LogP2.60
Rot. Bonds5

About (3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

(3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 97105500) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is (3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound Name(3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID97105500
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name(3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)NCCOc1ccc(F)cc1)C2
InChIInChI=1S/C20H24FN3O3S/c1-20(2,3)16-10-17(25)24-11-13(12-28-19(24)23-16)18(26)22-8-9-27-15-6-4-14(21)5-7-15/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,22,26)/t13-/m1/s1
InChIKeyIXEULRRBACOCJE-CYBMUJFWSA-N
XLogP2.60
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of (3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 97105500) is (3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for (3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for (3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is CC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)NCCOc1ccc(F)cc1)C2.
What is the InChIKey of (3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is IXEULRRBACOCJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-20(2,3)16-10-17(25)24-11-13(12-28-19(24)23-16)18(26)22-8-9-27-15-6-4-14(21)5-7-15/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,22,26)/t13-/m1/s1.
What are the key properties of (3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
(3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 97105500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).