2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

C21H23N3O3S — CID 8773816

IUPAC2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCN(Cc1cc(=O)n2c3c(sc2n1)CCCC3)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H23N3O3S/c1-23(12-15-13-26-17-7-3-4-8-18(17)27-15)11-14-10-20(25)24-16-6-2-5-9-19(16)28-21(24)22-14/h3-4,7-8,10,15H,2,5-6,9,11-13H2,1H3/t15-/m0/s1
InChIKeyQFBDOZZVHWBACB-HNNXBMFYSA-N
MW397.50 g/mol
LogP2.91
Rot. Bonds4

About 2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 8773816) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID8773816
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCN(Cc1cc(=O)n2c3c(sc2n1)CCCC3)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H23N3O3S/c1-23(12-15-13-26-17-7-3-4-8-18(17)27-15)11-14-10-20(25)24-16-6-2-5-9-19(16)28-21(24)22-14/h3-4,7-8,10,15H,2,5-6,9,11-13H2,1H3/t15-/m0/s1
InChIKeyQFBDOZZVHWBACB-HNNXBMFYSA-N
XLogP2.91
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one with MolForge

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Related Compounds

2-(chloromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2534975
2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 112804255
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 55354062
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate
CID 20946545
2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one
CID 136902514
2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 8858806
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate
CID 20946531
[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 51300695
N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46336504
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27247141
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine
CID 95724058
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea
CID 126423395

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 8773816) is 2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is CN(Cc1cc(=O)n2c3c(sc2n1)CCCC3)C[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is QFBDOZZVHWBACB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-23(12-15-13-26-17-7-3-4-8-18(17)27-15)11-14-10-20(25)24-16-6-2-5-9-19(16)28-21(24)22-14/h3-4,7-8,10,15H,2,5-6,9,11-13H2,1H3/t15-/m0/s1.
What are the key properties of 2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 397.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 8773816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).