8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

C20H22N4O4S3 — CID 90572886

IUPAC8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-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)Nc1nc3ccc(S(C)(=O)=O)cc3s1)C2
InChIInChI=1S/C20H22N4O4S3/c1-20(2,3)15-8-16(25)24-9-11(10-29-19(24)22-15)17(26)23-18-21-13-6-5-12(31(4,27)28)7-14(13)30-18/h5-8,11H,9-10H2,1-4H3,(H,21,23,26)
InChIKeyZQSCIULIMNBQDL-UHFFFAOYSA-N
MW478.62 g/mol
LogP2.91
Rot. Bonds3

About 8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 90572886) has the molecular formula C20H22N4O4S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is 8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound Name8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID90572886
Molecular FormulaC20H22N4O4S3
Molecular Weight478.62 g/mol
Exact Mass478.08
IUPAC Name8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-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)Nc1nc3ccc(S(C)(=O)=O)cc3s1)C2
InChIInChI=1S/C20H22N4O4S3/c1-20(2,3)15-8-16(25)24-9-11(10-29-19(24)22-15)17(26)23-18-21-13-6-5-12(31(4,27)28)7-14(13)30-18/h5-8,11H,9-10H2,1-4H3,(H,21,23,26)
InChIKeyZQSCIULIMNBQDL-UHFFFAOYSA-N
XLogP2.91
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-8-tert-butyl-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 97041350
8-tert-butyl-6-oxo-N-pyridin-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572873
N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572650
8-tert-butyl-N-(4-methylpyrimidin-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572879
8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572863
1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 55374561
N-benzyl-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572748
8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572934
1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42654592
1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792417
1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 108793963
trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51956693

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of 8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 90572886) is 8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for 8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for 8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-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)Nc1nc3ccc(S(C)(=O)=O)cc3s1)C2.
What is the InChIKey of 8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is ZQSCIULIMNBQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S3/c1-20(2,3)15-8-16(25)24-9-11(10-29-19(24)22-15)17(26)23-18-21-13-6-5-12(31(4,27)28)7-14(13)30-18/h5-8,11H,9-10H2,1-4H3,(H,21,23,26).
What are the key properties of 8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 90572886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).