3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C32H37N3O5S — CID 78057580

IUPAC3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCc1cc(C(=O)N2CCOCC2)ccc1COc1ccc(C)cc1-c1csc(N2CC3CCC(C2)C3C(=O)O)n1
InChIInChI=1S/C32H37N3O5S/c1-3-21-15-22(30(36)34-10-12-39-13-11-34)5-8-25(21)18-40-28-9-4-20(2)14-26(28)27-19-41-32(33-27)35-16-23-6-7-24(17-35)29(23)31(37)38/h4-5,8-9,14-15,19,23-24,29H,3,6-7,10-13,16-18H2,1-2H3,(H,37,38)
InChIKeyIRZDHGWMFSPLOV-UHFFFAOYSA-N
MW575.73 g/mol
LogP5.28
Rot. Bonds8

About 3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 78057580) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is 3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID78057580
Molecular FormulaC32H37N3O5S
Molecular Weight575.73 g/mol
Exact Mass575.25
IUPAC Name3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCc1cc(C(=O)N2CCOCC2)ccc1COc1ccc(C)cc1-c1csc(N2CC3CCC(C2)C3C(=O)O)n1
InChIInChI=1S/C32H37N3O5S/c1-3-21-15-22(30(36)34-10-12-39-13-11-34)5-8-25(21)18-40-28-9-4-20(2)14-26(28)27-19-41-32(33-27)35-16-23-6-7-24(17-35)29(23)31(37)38/h4-5,8-9,14-15,19,23-24,29H,3,6-7,10-13,16-18H2,1-2H3,(H,37,38)
InChIKeyIRZDHGWMFSPLOV-UHFFFAOYSA-N
XLogP5.28
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)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 3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 78057580) is 3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is CCc1cc(C(=O)N2CCOCC2)ccc1COc1ccc(C)cc1-c1csc(N2CC3CCC(C2)C3C(=O)O)n1.
What is the InChIKey of 3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is IRZDHGWMFSPLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-3-21-15-22(30(36)34-10-12-39-13-11-34)5-8-25(21)18-40-28-9-4-20(2)14-26(28)27-19-41-32(33-27)35-16-23-6-7-24(17-35)29(23)31(37)38/h4-5,8-9,14-15,19,23-24,29H,3,6-7,10-13,16-18H2,1-2H3,(H,37,38).
What are the key properties of 3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 575.73 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 78057580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).