N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide

C23H32ClN5O3S — CID 16665229

IUPACN-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=NOC2(CCN(C(=S)NCCCN3CCOCC3)CC2)C1
InChIInChI=1S/C23H32ClN5O3S/c24-19-4-2-18(3-5-19)17-26-21(30)20-16-23(32-27-20)6-10-29(11-7-23)22(33)25-8-1-9-28-12-14-31-15-13-28/h2-5H,1,6-17H2,(H,25,33)(H,26,30)
InChIKeyVNQCFNZWDQIECU-UHFFFAOYSA-N
MW494.06 g/mol
LogP2.16
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 16665229) has the molecular formula C23H32ClN5O3S and a molecular weight of 494.06 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID16665229
Molecular FormulaC23H32ClN5O3S
Molecular Weight494.06 g/mol
Exact Mass493.19
IUPAC NameN-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=NOC2(CCN(C(=S)NCCCN3CCOCC3)CC2)C1
InChIInChI=1S/C23H32ClN5O3S/c24-19-4-2-18(3-5-19)17-26-21(30)20-16-23(32-27-20)6-10-29(11-7-23)22(33)25-8-1-9-28-12-14-31-15-13-28/h2-5H,1,6-17H2,(H,25,33)(H,26,30)
InChIKeyVNQCFNZWDQIECU-UHFFFAOYSA-N
XLogP2.16
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 52.16
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

N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 16665192
8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 140528274
N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87781131
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-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 69318265
N-[(4-chlorophenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide
CID 69317622
7-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131644328
3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide
CID 16665564
8-[(2-chlorophenyl)carbamothioyl]-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87782062
1-[2-(4-chlorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8669391
(5S)-9-N-(4-chlorophenyl)-3-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 97396115
8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87781587

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 16665229) is N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is O=C(NCc1ccc(Cl)cc1)C1=NOC2(CCN(C(=S)NCCCN3CCOCC3)CC2)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is VNQCFNZWDQIECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O3S/c24-19-4-2-18(3-5-19)17-26-21(30)20-16-23(32-27-20)6-10-29(11-7-23)22(33)25-8-1-9-28-12-14-31-15-13-28/h2-5H,1,6-17H2,(H,25,33)(H,26,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 494.06 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 16665229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).