3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid

C21H26N2O3S — CID 136551451

IUPAC3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
SMILESCC1CN(Cc2csc(-c3cccc(C(=O)O)c3)n2)CC2(CCCCC2)O1
InChIInChI=1S/C21H26N2O3S/c1-15-11-23(14-21(26-15)8-3-2-4-9-21)12-18-13-27-19(22-18)16-6-5-7-17(10-16)20(24)25/h5-7,10,13,15H,2-4,8-9,11-12,14H2,1H3,(H,24,25)
InChIKeyOEWBMJOQCYDZAW-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.43
Rot. Bonds4

About 3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid

3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 136551451) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID136551451
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
SMILESCC1CN(Cc2csc(-c3cccc(C(=O)O)c3)n2)CC2(CCCCC2)O1
InChIInChI=1S/C21H26N2O3S/c1-15-11-23(14-21(26-15)8-3-2-4-9-21)12-18-13-27-19(22-18)16-6-5-7-17(10-16)20(24)25/h5-7,10,13,15H,2-4,8-9,11-12,14H2,1H3,(H,24,25)
InChIKeyOEWBMJOQCYDZAW-UHFFFAOYSA-N
XLogP4.43
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
CID 136550112
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CID 138003576
2-[2-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82032239
[1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-phenylmethanone
CID 51326235
phenyl-[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 16605883
2-(3-methylphenyl)-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 22197561
3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid
CID 63903085
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977
1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907162
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907156
[(3S,4S)-4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 139014319
4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-3-ol
CID 103898315

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid (CID 136551451) is 3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid is CC1CN(Cc2csc(-c3cccc(C(=O)O)c3)n2)CC2(CCCCC2)O1.
What is the InChIKey of 3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is OEWBMJOQCYDZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-11-23(14-21(26-15)8-3-2-4-9-21)12-18-13-27-19(22-18)16-6-5-7-17(10-16)20(24)25/h5-7,10,13,15H,2-4,8-9,11-12,14H2,1H3,(H,24,25).
What are the key properties of 3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid?
3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 386.52 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 136551451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).