2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C14H20N2O4S — CID 39161143

IUPAC2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CCN2CCC3(CC2)OCCO3)sc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-10-12(13(17)18)21-11(15-10)2-5-16-6-3-14(4-7-16)19-8-9-20-14/h2-9H2,1H3,(H,17,18)
InChIKeyYTWYLORJTJUVSQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.53
Rot. Bonds4

About 2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 39161143) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID39161143
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CCN2CCC3(CC2)OCCO3)sc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-10-12(13(17)18)21-11(15-10)2-5-16-6-3-14(4-7-16)19-8-9-20-14/h2-9H2,1H3,(H,17,18)
InChIKeyYTWYLORJTJUVSQ-UHFFFAOYSA-N
XLogP1.53
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 39161129
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 55651094
8-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 78962635
N-tert-butyl-4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386499
2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 113305395
2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
CID 82054979
1-[4-methyl-2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82427688
N-benzyl-4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386459
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[(6-methyl-3-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]methanone
CID 110341784
2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154755
N-(2-methoxyethyl)-4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386447
4-methyl-2-[2-(2-methyl-6-oxo-1-pyridinyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82177422

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 39161143) is 2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CCN2CCC3(CC2)OCCO3)sc1C(=O)O.
What is the InChIKey of 2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YTWYLORJTJUVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-12(13(17)18)21-11(15-10)2-5-16-6-3-14(4-7-16)19-8-9-20-14/h2-9H2,1H3,(H,17,18).
What are the key properties of 2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 39161143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).