7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H25N3O3S — CID 51471583

IUPAC7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)cc(=O)n12
InChIInChI=1S/C21H25N3O3S/c1-13(2)20(15-5-6-17-18(9-15)27-8-4-7-26-17)22-11-16-10-19(25)24-14(3)12-28-21(24)23-16/h5-6,9-10,12-13,20,22H,4,7-8,11H2,1-3H3/t20-/m1/s1
InChIKeyDMOLNVRFKMJOIU-HXUWFJFHSA-N
MW399.52 g/mol
LogP3.71
Rot. Bonds5

About 7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51471583) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID51471583
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)cc(=O)n12
InChIInChI=1S/C21H25N3O3S/c1-13(2)20(15-5-6-17-18(9-15)27-8-4-7-26-17)22-11-16-10-19(25)24-14(3)12-28-21(24)23-16/h5-6,9-10,12-13,20,22H,4,7-8,11H2,1-3H3/t20-/m1/s1
InChIKeyDMOLNVRFKMJOIU-HXUWFJFHSA-N
XLogP3.71
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 25329289
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 9100738
(2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide
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CID 40751497

Frequently Asked Questions

What is the IUPAC name of 7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 51471583) is 7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CN[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)cc(=O)n12.
What is the InChIKey of 7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DMOLNVRFKMJOIU-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-13(2)20(15-5-6-17-18(9-15)27-8-4-7-26-17)22-11-16-10-19(25)24-14(3)12-28-21(24)23-16/h5-6,9-10,12-13,20,22H,4,7-8,11H2,1-3H3/t20-/m1/s1.
What are the key properties of 7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 399.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51471583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).