3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol

C28H35N3O2S — CID 155670313

IUPAC3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol
SMILESCc1c(OCCCC2CNCCC2O)cccc1-c1cccc(-c2nc3c(s2)CCNC3)c1C
InChIInChI=1S/C28H35N3O2S/c1-18-21(7-3-9-23(18)28-31-24-17-30-14-12-27(24)34-28)22-8-4-10-26(19(22)2)33-15-5-6-20-16-29-13-11-25(20)32/h3-4,7-10,20,25,29-30,32H,5-6,11-17H2,1-2H3
InChIKeyXFVIIVASMPOJHX-UHFFFAOYSA-N
MW477.67 g/mol
LogP4.87
Rot. Bonds7

About 3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol

3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol (PubChem CID 155670313) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is 3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol
PubChem CID155670313
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol
SMILESCc1c(OCCCC2CNCCC2O)cccc1-c1cccc(-c2nc3c(s2)CCNC3)c1C
InChIInChI=1S/C28H35N3O2S/c1-18-21(7-3-9-23(18)28-31-24-17-30-14-12-27(24)34-28)22-8-4-10-26(19(22)2)33-15-5-6-20-16-29-13-11-25(20)32/h3-4,7-10,20,25,29-30,32H,5-6,11-17H2,1-2H3
InChIKeyXFVIIVASMPOJHX-UHFFFAOYSA-N
XLogP4.87
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane
CID 155670316
1-[3-[3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-2-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol
CID 155670327
2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid
CID 175061428
6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol
CID 155670346
2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol
CID 155670343
(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 170312807
9-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-3-oxa-9-azaspiro[5.5]undecane
CID 155670390
2-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 62548090
2-[2-[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol
CID 155670314
3-[2-(4-methoxyphenoxy)ethyl]piperidin-4-ol
CID 114451831
2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid
CID 175444954
1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 135146000

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol?
The IUPAC name of 3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol (CID 155670313) is 3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol.
What is the SMILES notation for 3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol?
The canonical SMILES for 3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol is Cc1c(OCCCC2CNCCC2O)cccc1-c1cccc(-c2nc3c(s2)CCNC3)c1C.
What is the InChIKey of 3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol?
The InChIKey is XFVIIVASMPOJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-18-21(7-3-9-23(18)28-31-24-17-30-14-12-27(24)34-28)22-8-4-10-26(19(22)2)33-15-5-6-20-16-29-13-11-25(20)32/h3-4,7-10,20,25,29-30,32H,5-6,11-17H2,1-2H3.
What are the key properties of 3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol?
3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol has a molecular weight of 477.67 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 155670313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).