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

C23H32ClN5O3S — CID 91421654

IUPACN-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)NCCCN3CCOCC3)CC2)ON1
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/h2-5,16,27H,1,6-15,17H2,(H,25,33)(H,26,30)
InChIKeyCWFIOLNBTPBIFB-UHFFFAOYSA-N
MW494.06 g/mol
LogP1.81
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91421654) 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-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91421654
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-3-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)NCCCN3CCOCC3)CC2)ON1
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/h2-5,16,27H,1,6-15,17H2,(H,25,33)(H,26,30)
InChIKeyCWFIOLNBTPBIFB-UHFFFAOYSA-N
XLogP1.81
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 51.81
H-Bond Donors ≤ 53
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-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90801592
N-[(4-chlorophenyl)methyl]-8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90935306
N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91316426
N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91400558
2-(4-chlorophenyl)-N-ethyl-3-(morpholin-4-ylmethyl)-1,8a-dihydroimidazo[1,2-a]pyridine-5-carboxamide
CID 117715941
2-(4-chlorophenyl)-N,N-diethyl-3-(morpholin-4-ylmethyl)-1,8a-dihydroimidazo[1,2-a]pyridine-5-carboxamide
CID 117717133

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-3-ene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91421654) is N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-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-3-ene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)NCCCN3CCOCC3)CC2)ON1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is CWFIOLNBTPBIFB-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/h2-5,16,27H,1,6-15,17H2,(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-3-ene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 494.06 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 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-3-ene-3-carboxamide is sourced from PubChem (CID 91421654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).