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

C30H35N3O4S — CID 71264981

IUPAC8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCc1cc(CN2CCOCC2)ccc1COc1ccccc1-c1csc(N2C3CCC2CC(C(=O)O)C3)n1
InChIInChI=1S/C30H35N3O4S/c1-20-14-21(17-32-10-12-36-13-11-32)6-7-22(20)18-37-28-5-3-2-4-26(28)27-19-38-30(31-27)33-24-8-9-25(33)16-23(15-24)29(34)35/h2-7,14,19,23-25H,8-13,15-18H2,1H3,(H,34,35)
InChIKeyMHLDVMIBZAVPFS-UHFFFAOYSA-N
MW533.69 g/mol
LogP5.36
Rot. Bonds8

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

8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 71264981) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is 8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID71264981
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCc1cc(CN2CCOCC2)ccc1COc1ccccc1-c1csc(N2C3CCC2CC(C(=O)O)C3)n1
InChIInChI=1S/C30H35N3O4S/c1-20-14-21(17-32-10-12-36-13-11-32)6-7-22(20)18-37-28-5-3-2-4-26(28)27-19-38-30(31-27)33-24-8-9-25(33)16-23(15-24)29(34)35/h2-7,14,19,23-25H,8-13,15-18H2,1H3,(H,34,35)
InChIKeyMHLDVMIBZAVPFS-UHFFFAOYSA-N
XLogP5.36
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 71264981) is 8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is Cc1cc(CN2CCOCC2)ccc1COc1ccccc1-c1csc(N2C3CCC2CC(C(=O)O)C3)n1.
What is the InChIKey of 8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is MHLDVMIBZAVPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-20-14-21(17-32-10-12-36-13-11-32)6-7-22(20)18-37-28-5-3-2-4-26(28)27-19-38-30(31-27)33-24-8-9-25(33)16-23(15-24)29(34)35/h2-7,14,19,23-25H,8-13,15-18H2,1H3,(H,34,35).
What are the key properties of 8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 533.69 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 71264981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).