8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid

C16H26N4O4S — CID 140528274

IUPAC8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESO=C(O)C1=NOC2(CCN(C(=S)NCCCN3CCOCC3)CC2)C1
InChIInChI=1S/C16H26N4O4S/c21-14(22)13-12-16(24-18-13)2-6-20(7-3-16)15(25)17-4-1-5-19-8-10-23-11-9-19/h1-12H2,(H,17,25)(H,21,22)
InChIKeyMDIPQPNCLLOZFM-UHFFFAOYSA-N
MW370.48 g/mol
LogP0.28
Rot. Bonds5

About 8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid

8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid (PubChem CID 140528274) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
PubChem CID140528274
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESO=C(O)C1=NOC2(CCN(C(=S)NCCCN3CCOCC3)CC2)C1
InChIInChI=1S/C16H26N4O4S/c21-14(22)13-12-16(24-18-13)2-6-20(7-3-16)15(25)17-4-1-5-19-8-10-23-11-9-19/h1-12H2,(H,17,25)(H,21,22)
InChIKeyMDIPQPNCLLOZFM-UHFFFAOYSA-N
XLogP0.28
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 140528276
N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 16665229
N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide
CID 43384645
N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 16665192
2-(3-morpholin-4-ylpropylamino)-2-oxoacetic acid
CID 43444981
N,N'-bis(3-morpholin-4-ylpropyl)propanediamide
CID 21205309
(5S)-N-(2-morpholin-4-ylethyl)-7-(1,3-thiazole-4-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491465
7-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131644328
1-carbamothioyl-3-methyl-N-(3-morpholin-4-ylpropyl)cyclobutane-1-carboxamide
CID 80592759
8-(2-piperidin-4-ylacetyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 95043253
2-bromo-N-(3-morpholin-4-ylpropyl)acetamide
CID 52984035
(5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491451

Frequently Asked Questions

What is the IUPAC name of 8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid?
The IUPAC name of 8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid (CID 140528274) is 8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid.
What is the SMILES notation for 8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid?
The canonical SMILES for 8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid is O=C(O)C1=NOC2(CCN(C(=S)NCCCN3CCOCC3)CC2)C1.
What is the InChIKey of 8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid?
The InChIKey is MDIPQPNCLLOZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c21-14(22)13-12-16(24-18-13)2-6-20(7-3-16)15(25)17-4-1-5-19-8-10-23-11-9-19/h1-12H2,(H,17,25)(H,21,22).
What are the key properties of 8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid?
8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid has a molecular weight of 370.48 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid is sourced from PubChem (CID 140528274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).