(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C28H38N2O5S2 — CID 129055252

IUPAC(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC1CC2CC(C1)CC(C)(OC(=O)N1CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC1)C2
InChIInChI=1S/C28H38N2O5S2/c1-19-12-20-14-21(13-19)16-28(2,15-20)35-27(31)30-10-8-22(9-11-30)26-29-23(18-36-26)17-34-24-4-6-25(7-5-24)37(3,32)33/h4-7,18-22H,8-17H2,1-3H3
InChIKeyXUSGDBSKMXGRHX-UHFFFAOYSA-N
MW546.76 g/mol
LogP6.05
Rot. Bonds6

About (3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 129055252) has the molecular formula C28H38N2O5S2 and a molecular weight of 546.76 g/mol. Its IUPAC name is (3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID129055252
Molecular FormulaC28H38N2O5S2
Molecular Weight546.76 g/mol
Exact Mass546.22
IUPAC Name(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC1CC2CC(C1)CC(C)(OC(=O)N1CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC1)C2
InChIInChI=1S/C28H38N2O5S2/c1-19-12-20-14-21(13-19)16-28(2,15-20)35-27(31)30-10-8-22(9-11-30)26-29-23(18-36-26)17-34-24-4-6-25(7-5-24)37(3,32)33/h4-7,18-22H,8-17H2,1-3H3
InChIKeyXUSGDBSKMXGRHX-UHFFFAOYSA-N
XLogP6.05
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(4-fluorophenyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25024915
tert-butyl 4-[4-[(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25027098
tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25024137
tert-butyl 4-[4-[(4-ethoxycarbonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25026904
tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66911119
4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 150731055
tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 123275895
methyl 2-oxo-2-[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
CID 25025307
N,N-diethyl-4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 25025310
methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate
CID 143718410
ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate
CID 143718396
4-[(3-methyl-4-methylsulfonylphenoxy)methyl]-2-piperidin-4-yl-1,3-thiazole
CID 71081703

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of (3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 129055252) is (3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for (3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for (3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC1CC2CC(C1)CC(C)(OC(=O)N1CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC1)C2.
What is the InChIKey of (3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is XUSGDBSKMXGRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5S2/c1-19-12-20-14-21(13-19)16-28(2,15-20)35-27(31)30-10-8-22(9-11-30)26-29-23(18-36-26)17-34-24-4-6-25(7-5-24)37(3,32)33/h4-7,18-22H,8-17H2,1-3H3.
What are the key properties of (3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 546.76 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 129055252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).