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

C23H23N5O3S — CID 2563117

IUPAC4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESc1nnc(-c2ccc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)cc2)o1
InChIInChI=1S/C23H23N5O3S/c1-2-4-18-17(3-1)20-22(31-16-7-5-15(6-8-16)21-27-24-14-30-21)25-19(26-23(20)32-18)13-28-9-11-29-12-10-28/h5-8,14H,1-4,9-13H2
InChIKeyMUGGZECIRXAXFJ-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.24
Rot. Bonds5

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

4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (PubChem CID 2563117) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
PubChem CID2563117
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESc1nnc(-c2ccc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)cc2)o1
InChIInChI=1S/C23H23N5O3S/c1-2-4-18-17(3-1)20-22(31-16-7-5-15(6-8-16)21-27-24-14-30-21)25-19(26-23(20)32-18)13-28-9-11-29-12-10-28/h5-8,14H,1-4,9-13H2
InChIKeyMUGGZECIRXAXFJ-UHFFFAOYSA-N
XLogP4.24
TPSA86.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine
CID 2686395
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]oxy]benzamide
CID 9108860
5-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-2,3-dihydroinden-1-one
CID 133486402
4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 9282368
4-[[12-(4-chloro-3-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2686794
4-[[12-(2,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2396046
4-[[4-(3-methyl-2-nitrophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 133391346
4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
CID 9213459
N-[3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]phenyl]acetamide
CID 2686059
2-fluoro-6-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
CID 133391514
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-[[12-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2396042

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (CID 2563117) is 4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is c1nnc(-c2ccc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)cc2)o1.
What is the InChIKey of 4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The InChIKey is MUGGZECIRXAXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-2-4-18-17(3-1)20-22(31-16-7-5-15(6-8-16)21-27-24-14-30-21)25-19(26-23(20)32-18)13-28-9-11-29-12-10-28/h5-8,14H,1-4,9-13H2.
What are the key properties of 4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine has a molecular weight of 449.54 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 2563117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).