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

C35H41N3O5S — CID 123676242

IUPAC3-[4-[5-methyl-2-[[2-methyl-4-[2-(2-oxoazepan-4-yl)propanoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)C(C)C3CCCNC(=O)C3)cc2C)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1
InChIInChI=1S/C35H41N3O5S/c1-20-6-11-30(28(13-20)29-19-44-35(37-29)38-16-25-8-9-26(17-38)32(25)34(41)42)43-18-27-10-7-24(14-21(27)2)33(40)22(3)23-5-4-12-36-31(39)15-23/h6-7,10-11,13-14,19,22-23,25-26,32H,4-5,8-9,12,15-18H2,1-3H3,(H,36,39)(H,41,42)
InChIKeySMKYEFNEIGIWGA-UHFFFAOYSA-N
MW615.80 g/mol
LogP6.29
Rot. Bonds9

About 3-[4-[5-methyl-2-[[2-methyl-4-[2-(2-oxoazepan-4-yl)propanoyl]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-[2-(2-oxoazepan-4-yl)propanoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 123676242) has the molecular formula C35H41N3O5S and a molecular weight of 615.80 g/mol. Its IUPAC name is 3-[4-[5-methyl-2-[[2-methyl-4-[2-(2-oxoazepan-4-yl)propanoyl]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-[2-(2-oxoazepan-4-yl)propanoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID123676242
Molecular FormulaC35H41N3O5S
Molecular Weight615.80 g/mol
Exact Mass615.28
IUPAC Name3-[4-[5-methyl-2-[[2-methyl-4-[2-(2-oxoazepan-4-yl)propanoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)C(C)C3CCCNC(=O)C3)cc2C)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1
InChIInChI=1S/C35H41N3O5S/c1-20-6-11-30(28(13-20)29-19-44-35(37-29)38-16-25-8-9-26(17-38)32(25)34(41)42)43-18-27-10-7-24(14-21(27)2)33(40)22(3)23-5-4-12-36-31(39)15-23/h6-7,10-11,13-14,19,22-23,25-26,32H,4-5,8-9,12,15-18H2,1-3H3,(H,36,39)(H,41,42)
InChIKeySMKYEFNEIGIWGA-UHFFFAOYSA-N
XLogP6.29
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.80
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[5-methyl-2-[[2-methyl-4-[2-(2-oxoazepan-4-yl)propanoyl]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-[2-(2-oxoazepan-4-yl)propanoyl]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-[2-(2-oxoazepan-4-yl)propanoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 123676242) is 3-[4-[5-methyl-2-[[2-methyl-4-[2-(2-oxoazepan-4-yl)propanoyl]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-[2-(2-oxoazepan-4-yl)propanoyl]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-[2-(2-oxoazepan-4-yl)propanoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)C(C)C3CCCNC(=O)C3)cc2C)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1.
What is the InChIKey of 3-[4-[5-methyl-2-[[2-methyl-4-[2-(2-oxoazepan-4-yl)propanoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is SMKYEFNEIGIWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5S/c1-20-6-11-30(28(13-20)29-19-44-35(37-29)38-16-25-8-9-26(17-38)32(25)34(41)42)43-18-27-10-7-24(14-21(27)2)33(40)22(3)23-5-4-12-36-31(39)15-23/h6-7,10-11,13-14,19,22-23,25-26,32H,4-5,8-9,12,15-18H2,1-3H3,(H,36,39)(H,41,42).
What are the key properties of 3-[4-[5-methyl-2-[[2-methyl-4-[2-(2-oxoazepan-4-yl)propanoyl]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-[2-(2-oxoazepan-4-yl)propanoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 615.80 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 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-[2-(2-oxoazepan-4-yl)propanoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 123676242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).