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

C31H37N3O4S — CID 71264854

IUPAC3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(CN3CCOCC3)cc2C)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1
InChIInChI=1S/C31H37N3O4S/c1-20-3-8-28(38-18-25-5-4-22(14-21(25)2)15-33-9-11-37-12-10-33)26(13-20)27-19-39-31(32-27)34-16-23-6-7-24(17-34)29(23)30(35)36/h3-5,8,13-14,19,23-24,29H,6-7,9-12,15-18H2,1-2H3,(H,35,36)
InChIKeyLZGCULNNYWGJCI-UHFFFAOYSA-N
MW547.72 g/mol
LogP5.39
Rot. Bonds8

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

3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 71264854) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is 3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID71264854
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Name3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(CN3CCOCC3)cc2C)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1
InChIInChI=1S/C31H37N3O4S/c1-20-3-8-28(38-18-25-5-4-22(14-21(25)2)15-33-9-11-37-12-10-33)26(13-20)27-19-39-31(32-27)34-16-23-6-7-24(17-34)29(23)30(35)36/h3-5,8,13-14,19,23-24,29H,6-7,9-12,15-18H2,1-2H3,(H,35,36)
InChIKeyLZGCULNNYWGJCI-UHFFFAOYSA-N
XLogP5.39
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-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 3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 71264854) is 3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1ccc(OCc2ccc(CN3CCOCC3)cc2C)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1.
What is the InChIKey of 3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is LZGCULNNYWGJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-20-3-8-28(38-18-25-5-4-22(14-21(25)2)15-33-9-11-37-12-10-33)26(13-20)27-19-39-31(32-27)34-16-23-6-7-24(17-34)29(23)30(35)36/h3-5,8,13-14,19,23-24,29H,6-7,9-12,15-18H2,1-2H3,(H,35,36).
What are the key properties of 3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 547.72 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 71264854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).