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

C20H21N3O2S — CID 92726344

IUPAC4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESC[C@H](CNC(=O)c1cnc2sc3c(n2c1=O)CCCC3)c1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-13(14-7-3-2-4-8-14)11-21-18(24)15-12-22-20-23(19(15)25)16-9-5-6-10-17(16)26-20/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,21,24)/t13-/m1/s1
InChIKeyBLCVZURQBNXSJS-CYBMUJFWSA-N
MW367.47 g/mol
LogP3.17
Rot. Bonds4

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

4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 92726344) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID92726344
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESC[C@H](CNC(=O)c1cnc2sc3c(n2c1=O)CCCC3)c1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-13(14-7-3-2-4-8-14)11-21-18(24)15-12-22-20-23(19(15)25)16-9-5-6-10-17(16)26-20/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,21,24)/t13-/m1/s1
InChIKeyBLCVZURQBNXSJS-CYBMUJFWSA-N
XLogP3.17
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-oxo-N-(2-phenylethyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029324
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-[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-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 92650508
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-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 92650514
4-oxo-N-(2-phenylsulfanylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 17248461
N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575235
4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575211
N-(2-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6622965
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-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029271

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 92726344) is 4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is C[C@H](CNC(=O)c1cnc2sc3c(n2c1=O)CCCC3)c1ccccc1.
What is the InChIKey of 4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is BLCVZURQBNXSJS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13(14-7-3-2-4-8-14)11-21-18(24)15-12-22-20-23(19(15)25)16-9-5-6-10-17(16)26-20/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,21,24)/t13-/m1/s1.
What are the key properties of 4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 92726344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).