2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile

C33H40N4O5S — CID 130214396

IUPAC2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile
SMILESCOCC1CN(Cc2ccc(COc3ccc(C)cc3-c3csc(N4C[C@H]5CC[C@@H](C4)C5C(O)O)n3)c(C#N)c2)CCO1
InChIInChI=1S/C33H40N4O5S/c1-21-3-8-30(28(11-21)29-20-43-33(35-29)37-15-23-6-7-24(16-37)31(23)32(38)39)42-18-25-5-4-22(12-26(25)13-34)14-36-9-10-41-27(17-36)19-40-2/h3-5,8,11-12,20,23-24,27,31-32,38-39H,6-7,9-10,14-19H2,1-2H3/t23-,24+,27?,31?
InChIKeyBOJVUTRTFPZFTF-GYJFJUMNSA-N
MW604.77 g/mol
LogP4.19
Rot. Bonds10

About 2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile

2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile (PubChem CID 130214396) has the molecular formula C33H40N4O5S and a molecular weight of 604.77 g/mol. Its IUPAC name is 2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile
PubChem CID130214396
Molecular FormulaC33H40N4O5S
Molecular Weight604.77 g/mol
Exact Mass604.27
IUPAC Name2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile
SMILESCOCC1CN(Cc2ccc(COc3ccc(C)cc3-c3csc(N4C[C@H]5CC[C@@H](C4)C5C(O)O)n3)c(C#N)c2)CCO1
InChIInChI=1S/C33H40N4O5S/c1-21-3-8-30(28(11-21)29-20-43-33(35-29)37-15-23-6-7-24(16-37)31(23)32(38)39)42-18-25-5-4-22(12-26(25)13-34)14-36-9-10-41-27(17-36)19-40-2/h3-5,8,11-12,20,23-24,27,31-32,38-39H,6-7,9-10,14-19H2,1-2H3/t23-,24+,27?,31?
InChIKeyBOJVUTRTFPZFTF-GYJFJUMNSA-N
XLogP4.19
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.77
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile (CID 130214396) is 2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile is COCC1CN(Cc2ccc(COc3ccc(C)cc3-c3csc(N4C[C@H]5CC[C@@H](C4)C5C(O)O)n3)c(C#N)c2)CCO1.
What is the InChIKey of 2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile?
The InChIKey is BOJVUTRTFPZFTF-GYJFJUMNSA-N. The full InChI is InChI=1S/C33H40N4O5S/c1-21-3-8-30(28(11-21)29-20-43-33(35-29)37-15-23-6-7-24(16-37)31(23)32(38)39)42-18-25-5-4-22(12-26(25)13-34)14-36-9-10-41-27(17-36)19-40-2/h3-5,8,11-12,20,23-24,27,31-32,38-39H,6-7,9-10,14-19H2,1-2H3/t23-,24+,27?,31?.
What are the key properties of 2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile?
2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile has a molecular weight of 604.77 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(1R,5S)-8-(dihydroxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-[[2-(methoxymethyl)morpholin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 130214396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).