2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide

C24H34N6O2S — CID 55471259

IUPAC2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C24H34N6O2S/c1-2-7-25-21(31)17-28-8-10-30(11-9-28)23-22-18-5-3-4-6-19(18)33-24(22)27-20(26-23)16-29-12-14-32-15-13-29/h2H,1,3-17H2,(H,25,31)
InChIKeyRDLFZCBPRVATHQ-UHFFFAOYSA-N
MW470.64 g/mol
LogP1.83
Rot. Bonds7

About 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 55471259) has the molecular formula C24H34N6O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID55471259
Molecular FormulaC24H34N6O2S
Molecular Weight470.64 g/mol
Exact Mass470.25
IUPAC Name2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C24H34N6O2S/c1-2-7-25-21(31)17-28-8-10-30(11-9-28)23-22-18-5-3-4-6-19(18)33-24(22)27-20(26-23)16-29-12-14-32-15-13-29/h2H,1,3-17H2,(H,25,31)
InChIKeyRDLFZCBPRVATHQ-UHFFFAOYSA-N
XLogP1.83
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide with MolForge

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Related Compounds

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
2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile
CID 133286106
1-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperidin-3-ol
CID 42992661
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
4-[[12-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 98606554
4-[[12-(3,4-dihydro-1H-isoquinolin-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 9196243
N-[3-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propyl]-N-propyl-2,3-dihydro-1H-inden-2-amine
CID 162718817
[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
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
4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 4794885
2-(furan-2-yl)-4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 133347310
N-(2-methyl-2-methylsulfanylpropyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133327361

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 55471259) is 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is RDLFZCBPRVATHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2S/c1-2-7-25-21(31)17-28-8-10-30(11-9-28)23-22-18-5-3-4-6-19(18)33-24(22)27-20(26-23)16-29-12-14-32-15-13-29/h2H,1,3-17H2,(H,25,31).
What are the key properties of 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 470.64 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 55471259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).