4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide

C18H17N3O2S — CID 18891464

IUPAC4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cnc3sc4c(n3c2=O)CCCC4)cc1
InChIInChI=1S/C18H17N3O2S/c1-11-6-8-12(9-7-11)16(22)20-13-10-19-18-21(17(13)23)14-4-2-3-5-15(14)24-18/h6-10H,2-5H2,1H3,(H,20,22)
InChIKeySINVAGNQBHYUFM-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.20
Rot. Bonds2

About 4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide

4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide (PubChem CID 18891464) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide.

Molecular Properties

Compound Name4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
PubChem CID18891464
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cnc3sc4c(n3c2=O)CCCC4)cc1
InChIInChI=1S/C18H17N3O2S/c1-11-6-8-12(9-7-11)16(22)20-13-10-19-18-21(17(13)23)14-4-2-3-5-15(14)24-18/h6-10H,2-5H2,1H3,(H,20,22)
InChIKeySINVAGNQBHYUFM-UHFFFAOYSA-N
XLogP3.20
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)benzamide
CID 2233906
2-methyl-N-(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 18891468
4-fluoro-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2239640
N-(4-amino-6-oxo-2-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135700670
4-methyl-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2233157
4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 2380799
N-[6-amino-2-[[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thio]-4-oxo-1H-pyrimidin-5-yl]benzamide
CID 135831373
4-fluoro-N-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 801344
4-methyl-N-{2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}benzamide
CID 16030249
2-fluoro-N-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}benzamide
CID 16933429
4-fluoro-N-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}benzamide
CID 16933431
2,6-difluoro-N-(7-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 16933432

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
The IUPAC name of 4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide (CID 18891464) is 4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide.
What is the SMILES notation for 4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
The canonical SMILES for 4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide is Cc1ccc(C(=O)Nc2cnc3sc4c(n3c2=O)CCCC4)cc1.
What is the InChIKey of 4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
The InChIKey is SINVAGNQBHYUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-11-6-8-12(9-7-11)16(22)20-13-10-19-18-21(17(13)23)14-4-2-3-5-15(14)24-18/h6-10H,2-5H2,1H3,(H,20,22).
What are the key properties of 4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide has a molecular weight of 339.42 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide is sourced from PubChem (CID 18891464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).