1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

C26H32N2O5S2 — CID 161026527

IUPAC1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESCc1ccc(C(=O)NC2(C(=O)O)CCCCC2)s1.Cc1ccc(C2=NC3(CCCCC3)C(=O)O2)s1
InChIInChI=1S/C13H17NO3S.C13H15NO2S/c1-9-5-6-10(18-9)11(15)14-13(12(16)17)7-3-2-4-8-13;1-9-5-6-10(17-9)11-14-13(12(15)16-11)7-3-2-4-8-13/h5-6H,2-4,7-8H2,1H3,(H,14,15)(H,16,17);5-6H,2-4,7-8H2,1H3
InChIKeyTZAYHQCBQVAIIO-UHFFFAOYSA-N
MW516.69 g/mol
LogP5.64
Rot. Bonds4

About 1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (PubChem CID 161026527) has the molecular formula C26H32N2O5S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
PubChem CID161026527
Molecular FormulaC26H32N2O5S2
Molecular Weight516.69 g/mol
Exact Mass516.18
IUPAC Name1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESCc1ccc(C(=O)NC2(C(=O)O)CCCCC2)s1.Cc1ccc(C2=NC3(CCCCC3)C(=O)O2)s1
InChIInChI=1S/C13H17NO3S.C13H15NO2S/c1-9-5-6-10(18-9)11(15)14-13(12(16)17)7-3-2-4-8-13;1-9-5-6-10(17-9)11-14-13(12(15)16-11)7-3-2-4-8-13/h5-6H,2-4,7-8H2,1H3,(H,14,15)(H,16,17);5-6H,2-4,7-8H2,1H3
InChIKeyTZAYHQCBQVAIIO-UHFFFAOYSA-N
XLogP5.64
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (CID 161026527) is 1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is Cc1ccc(C(=O)NC2(C(=O)O)CCCCC2)s1.Cc1ccc(C2=NC3(CCCCC3)C(=O)O2)s1.
What is the InChIKey of 1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The InChIKey is TZAYHQCBQVAIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S.C13H15NO2S/c1-9-5-6-10(18-9)11(15)14-13(12(16)17)7-3-2-4-8-13;1-9-5-6-10(17-9)11-14-13(12(15)16-11)7-3-2-4-8-13/h5-6H,2-4,7-8H2,1H3,(H,14,15)(H,16,17);5-6H,2-4,7-8H2,1H3.
What are the key properties of 1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one has a molecular weight of 516.69 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 161026527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).