(5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C33H38N4O5S — CID 130215360

IUPAC(5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCC1CN(Cc2ccc(COc3ccc(C)cc3-c3csc(N4CC5CC[C@H](C4)C5C(=O)O)n3)c(C#N)c2)CCO1
InChIInChI=1S/C33H38N4O5S/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/h3-5,8,11-12,20,23-24,27,31H,6-7,9-10,14-19H2,1-2H3,(H,38,39)/t23-,24?,27?,31?/m1/s1
InChIKeyWTDPBZIAQOVWOX-YUVLZIIBSA-N
MW602.76 g/mol
LogP4.96
Rot. Bonds10

About (5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

(5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 130215360) has the molecular formula C33H38N4O5S and a molecular weight of 602.76 g/mol. Its IUPAC name is (5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID130215360
Molecular FormulaC33H38N4O5S
Molecular Weight602.76 g/mol
Exact Mass602.26
IUPAC Name(5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCC1CN(Cc2ccc(COc3ccc(C)cc3-c3csc(N4CC5CC[C@H](C4)C5C(=O)O)n3)c(C#N)c2)CCO1
InChIInChI=1S/C33H38N4O5S/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/h3-5,8,11-12,20,23-24,27,31H,6-7,9-10,14-19H2,1-2H3,(H,38,39)/t23-,24?,27?,31?/m1/s1
InChIKeyWTDPBZIAQOVWOX-YUVLZIIBSA-N
XLogP4.96
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.76
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 130215360) is (5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is COCC1CN(Cc2ccc(COc3ccc(C)cc3-c3csc(N4CC5CC[C@H](C4)C5C(=O)O)n3)c(C#N)c2)CCO1.
What is the InChIKey of (5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is WTDPBZIAQOVWOX-YUVLZIIBSA-N. The full InChI is InChI=1S/C33H38N4O5S/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/h3-5,8,11-12,20,23-24,27,31H,6-7,9-10,14-19H2,1-2H3,(H,38,39)/t23-,24?,27?,31?/m1/s1.
What are the key properties of (5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
(5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 602.76 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 130215360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).