2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

C20H30N2O3S — CID 139598729

IUPAC2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(CN3CCCCC3)s2)CC12CCOCC2
InChIInChI=1S/C20H30N2O3S/c23-19(24)18-14-22(15-20(18)6-10-25-11-7-20)13-17-5-4-16(26-17)12-21-8-2-1-3-9-21/h4-5,18H,1-3,6-15H2,(H,23,24)
InChIKeyMQCKZMORHQBUEZ-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.05
Rot. Bonds5

About 2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (PubChem CID 139598729) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
PubChem CID139598729
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(CN3CCCCC3)s2)CC12CCOCC2
InChIInChI=1S/C20H30N2O3S/c23-19(24)18-14-22(15-20(18)6-10-25-11-7-20)13-17-5-4-16(26-17)12-21-8-2-1-3-9-21/h4-5,18H,1-3,6-15H2,(H,23,24)
InChIKeyMQCKZMORHQBUEZ-UHFFFAOYSA-N
XLogP3.05
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid with MolForge

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Related Compounds

[(4R)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-morpholin-4-ylmethanone
CID 97375381
2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride
CID 71432598
(4S)-N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375300
[2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131651785
(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440237
[2-(furan-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131651911
2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598964
[(4S)-2-[(4-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 97451928
morpholin-4-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155829085
2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139599692
2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid
CID 154921019
[5-(piperidin-1-ylmethyl)thiophen-2-yl]methanol
CID 14026222

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (CID 139598729) is 2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is O=C(O)C1CN(Cc2ccc(CN3CCCCC3)s2)CC12CCOCC2.
What is the InChIKey of 2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is MQCKZMORHQBUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c23-19(24)18-14-22(15-20(18)6-10-25-11-7-20)13-17-5-4-16(26-17)12-21-8-2-1-3-9-21/h4-5,18H,1-3,6-15H2,(H,23,24).
What are the key properties of 2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 378.54 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 139598729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).