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

C22H30ClN5O3S — CID 87782746

IUPACN-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=NOC2(CCN(C(=S)NCCN3CCOCC3)CC2)C1
InChIInChI=1S/C22H30ClN5O3S/c23-18-3-1-17(2-4-18)16-25-20(29)19-15-22(31-26-19)5-8-28(9-6-22)21(32)24-7-10-27-11-13-30-14-12-27/h1-4H,5-16H2,(H,24,32)(H,25,29)
InChIKeyCZEUCNUUCLSAAI-UHFFFAOYSA-N
MW480.03 g/mol
LogP1.77
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 87782746) has the molecular formula C22H30ClN5O3S and a molecular weight of 480.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID87782746
Molecular FormulaC22H30ClN5O3S
Molecular Weight480.03 g/mol
Exact Mass479.18
IUPAC NameN-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=NOC2(CCN(C(=S)NCCN3CCOCC3)CC2)C1
InChIInChI=1S/C22H30ClN5O3S/c23-18-3-1-17(2-4-18)16-25-20(29)19-15-22(31-26-19)5-8-28(9-6-22)21(32)24-7-10-27-11-13-30-14-12-27/h1-4H,5-16H2,(H,24,32)(H,25,29)
InChIKeyCZEUCNUUCLSAAI-UHFFFAOYSA-N
XLogP1.77
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 87782746) is N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is O=C(NCc1ccc(Cl)cc1)C1=NOC2(CCN(C(=S)NCCN3CCOCC3)CC2)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is CZEUCNUUCLSAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O3S/c23-18-3-1-17(2-4-18)16-25-20(29)19-15-22(31-26-19)5-8-28(9-6-22)21(32)24-7-10-27-11-13-30-14-12-27/h1-4H,5-16H2,(H,24,32)(H,25,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 480.03 g/mol, XLogP of 1.77, 6 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-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 87782746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).