4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol

C21H30N4O3S — CID 133299479

IUPAC4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol
SMILESOC1(CNc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CCOCC1
InChIInChI=1S/C21H30N4O3S/c26-21(5-9-27-10-6-21)14-22-19-18-15-3-1-2-4-16(15)29-20(18)24-17(23-19)13-25-7-11-28-12-8-25/h26H,1-14H2,(H,22,23,24)
InChIKeyHYHRJLCJZHRBEI-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.36
Rot. Bonds5

About 4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol

4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol (PubChem CID 133299479) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol
PubChem CID133299479
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol
SMILESOC1(CNc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CCOCC1
InChIInChI=1S/C21H30N4O3S/c26-21(5-9-27-10-6-21)14-22-19-18-15-3-1-2-4-16(15)29-20(18)24-17(23-19)13-25-7-11-28-12-8-25/h26H,1-14H2,(H,22,23,24)
InChIKeyHYHRJLCJZHRBEI-UHFFFAOYSA-N
XLogP2.36
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol with MolForge

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Related Compounds

N-[(4-methoxyoxan-4-yl)methyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133400037
N-(2-methyl-2-methylsulfanylpropyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133327361
[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 16773878
1-[4-[2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 60503135
N-[(4-methylphenyl)methyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2685915
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133272574
N-(2-methylbutan-2-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8565367
N-[(4-methoxyphenyl)methyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2395820
4-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 2686442
N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 60505676
2-(morpholin-4-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17487734
N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 32734405

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol (CID 133299479) is 4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol is OC1(CNc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CCOCC1.
What is the InChIKey of 4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol?
The InChIKey is HYHRJLCJZHRBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c26-21(5-9-27-10-6-21)14-22-19-18-15-3-1-2-4-16(15)29-20(18)24-17(23-19)13-25-7-11-28-12-8-25/h26H,1-14H2,(H,22,23,24).
What are the key properties of 4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol?
4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol has a molecular weight of 418.56 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 133299479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).