4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

C27H32N4O3S — CID 55346875

IUPAC4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESc1cc2c(cc1C1CCCN1c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)OCCO2
InChIInChI=1S/C27H32N4O3S/c1-2-6-23-19(4-1)25-26(28-24(29-27(25)35-23)17-30-10-12-32-13-11-30)31-9-3-5-20(31)18-7-8-21-22(16-18)34-15-14-33-21/h7-8,16,20H,1-6,9-15,17H2
InChIKeyPXGPPAYSPZTCJU-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.51
Rot. Bonds4

About 4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (PubChem CID 55346875) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
PubChem CID55346875
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESc1cc2c(cc1C1CCCN1c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)OCCO2
InChIInChI=1S/C27H32N4O3S/c1-2-6-23-19(4-1)25-26(28-24(29-27(25)35-23)17-30-10-12-32-13-11-30)31-9-3-5-20(31)18-7-8-21-22(16-18)34-15-14-33-21/h7-8,16,20H,1-6,9-15,17H2
InChIKeyPXGPPAYSPZTCJU-UHFFFAOYSA-N
XLogP4.51
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine with MolForge

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Related Compounds

4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42909527
4-[[12-(2-ethylpiperidin-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 46797923
2-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586170
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
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
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
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
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
N-(2-chloro-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2456188
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
4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine
CID 2686395
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (CID 55346875) is 4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is c1cc2c(cc1C1CCCN1c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)OCCO2.
What is the InChIKey of 4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The InChIKey is PXGPPAYSPZTCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-2-6-23-19(4-1)25-26(28-24(29-27(25)35-23)17-30-10-12-32-13-11-30)31-9-3-5-20(31)18-7-8-21-22(16-18)34-15-14-33-21/h7-8,16,20H,1-6,9-15,17H2.
What are the key properties of 4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine has a molecular weight of 492.65 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 55346875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).