N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C20H21N3O4S — CID 22575235

IUPACN-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2cnc3sc4c(n3c2=O)CCCC4)c1
InChIInChI=1S/C20H21N3O4S/c1-26-13-7-8-16(27-2)12(9-13)10-21-18(24)14-11-22-20-23(19(14)25)15-5-3-4-6-17(15)28-20/h7-9,11H,3-6,10H2,1-2H3,(H,21,24)
InChIKeyAAHGHDVGLAHDEO-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.58
Rot. Bonds5

About N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 22575235) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID22575235
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2cnc3sc4c(n3c2=O)CCCC4)c1
InChIInChI=1S/C20H21N3O4S/c1-26-13-7-8-16(27-2)12(9-13)10-21-18(24)14-11-22-20-23(19(14)25)15-5-3-4-6-17(15)28-20/h7-9,11H,3-6,10H2,1-2H3,(H,21,24)
InChIKeyAAHGHDVGLAHDEO-UHFFFAOYSA-N
XLogP2.58
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029294
N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029296
4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575211
N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53029354
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 92650508
N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53008103
dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 17248468
N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 43874299
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029271
N-[(2,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959370
5-acetamido-N-[(2,5-dimethoxyphenyl)methyl]-2-methylpyridine-3-carboxamide
CID 155955161

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 22575235) is N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is COc1ccc(OC)c(CNC(=O)c2cnc3sc4c(n3c2=O)CCCC4)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is AAHGHDVGLAHDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-13-7-8-16(27-2)12(9-13)10-21-18(24)14-11-22-20-23(19(14)25)15-5-3-4-6-17(15)28-20/h7-9,11H,3-6,10H2,1-2H3,(H,21,24).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 22575235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).