N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

C20H23N3O4S — CID 90572753

IUPACN-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C20H23N3O4S/c1-20(2,3)16-7-17(24)23-9-13(10-28-19(23)22-16)18(25)21-8-12-4-5-14-15(6-12)27-11-26-14/h4-7,13H,8-11H2,1-3H3,(H,21,25)
InChIKeyJLHUBQQHQVZPKF-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.31
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 90572753) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID90572753
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C20H23N3O4S/c1-20(2,3)16-7-17(24)23-9-13(10-28-19(23)22-16)18(25)21-8-12-4-5-14-15(6-12)27-11-26-14/h4-7,13H,8-11H2,1-3H3,(H,21,25)
InChIKeyJLHUBQQHQVZPKF-UHFFFAOYSA-N
XLogP2.31
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351099
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792285
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151856
N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-dimethyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 16869022
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 42744627
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186745
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carboxamide
CID 95985903

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 90572753) is N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is CC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)NCc1ccc3c(c1)OCO3)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is JLHUBQQHQVZPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-20(2,3)16-7-17(24)23-9-13(10-28-19(23)22-16)18(25)21-8-12-4-5-14-15(6-12)27-11-26-14/h4-7,13H,8-11H2,1-3H3,(H,21,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 90572753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).