N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C20H21N3O3S — CID 92650508

IUPACN-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCOc1ccccc1[C@@H](C)NC(=O)c1cnc2sc3c(n2c1=O)CCCC3
InChIInChI=1S/C20H21N3O3S/c1-12(13-7-3-5-9-16(13)26-2)22-18(24)14-11-21-20-23(19(14)25)15-8-4-6-10-17(15)27-20/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyYTENUBKBXNCJGO-GFCCVEGCSA-N
MW383.47 g/mol
LogP3.13
Rot. Bonds4

About N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 92650508) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID92650508
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCOc1ccccc1[C@@H](C)NC(=O)c1cnc2sc3c(n2c1=O)CCCC3
InChIInChI=1S/C20H21N3O3S/c1-12(13-7-3-5-9-16(13)26-2)22-18(24)14-11-21-20-23(19(14)25)15-8-4-6-10-17(15)27-20/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyYTENUBKBXNCJGO-GFCCVEGCSA-N
XLogP3.13
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029332
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 92650514
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-[(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
4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575211
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-(2-phenylsulfanylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 17248461
N-[1-(2-methoxyphenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772958
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
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-[(1R)-1-(2-methoxyphenyl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 92648552
2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 18891470

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 92650508) is N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is COc1ccccc1[C@@H](C)NC(=O)c1cnc2sc3c(n2c1=O)CCCC3.
What is the InChIKey of N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is YTENUBKBXNCJGO-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12(13-7-3-5-9-16(13)26-2)22-18(24)14-11-21-20-23(19(14)25)15-8-4-6-10-17(15)27-20/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3,(H,22,24)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 92650508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).