8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

C17H27N3O2S — CID 90572765

IUPAC8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCCCCCNC(=O)C1CSc2nc(C(C)(C)C)cc(=O)n2C1
InChIInChI=1S/C17H27N3O2S/c1-5-6-7-8-18-15(22)12-10-20-14(21)9-13(17(2,3)4)19-16(20)23-11-12/h9,12H,5-8,10-11H2,1-4H3,(H,18,22)
InChIKeyCHPVWZFNNDLJAS-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.57
Rot. Bonds5

About 8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 90572765) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound Name8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID90572765
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCCCCCNC(=O)C1CSc2nc(C(C)(C)C)cc(=O)n2C1
InChIInChI=1S/C17H27N3O2S/c1-5-6-7-8-18-15(22)12-10-20-14(21)9-13(17(2,3)4)19-16(20)23-11-12/h9,12H,5-8,10-11H2,1-4H3,(H,18,22)
InChIKeyCHPVWZFNNDLJAS-UHFFFAOYSA-N
XLogP2.57
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of 8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 90572765) is 8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for 8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for 8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is CCCCCNC(=O)C1CSc2nc(C(C)(C)C)cc(=O)n2C1.
What is the InChIKey of 8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is CHPVWZFNNDLJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-5-6-7-8-18-15(22)12-10-20-14(21)9-13(17(2,3)4)19-16(20)23-11-12/h9,12H,5-8,10-11H2,1-4H3,(H,18,22).
What are the key properties of 8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 337.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-oxo-N-pentyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 90572765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).