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

C22H30ClN5O4S — CID 87246198

IUPAC[8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)NCCN3CCOCC3)CC2)C1
InChIInChI=1S/C22H30ClN5O4S/c23-18-3-1-17(2-4-18)16-25-21(29)31-19-15-22(32-26-19)5-8-28(9-6-22)20(33)24-7-10-27-11-13-30-14-12-27/h1-4H,5-16H2,(H,24,33)(H,25,29)
InChIKeySWFBVWVMAZFHFJ-UHFFFAOYSA-N
MW496.03 g/mol
LogP2.34
Rot. Bonds5

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

[8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 87246198) has the molecular formula C22H30ClN5O4S and a molecular weight of 496.03 g/mol. Its IUPAC name is [8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
PubChem CID87246198
Molecular FormulaC22H30ClN5O4S
Molecular Weight496.03 g/mol
Exact Mass495.17
IUPAC Name[8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)NCCN3CCOCC3)CC2)C1
InChIInChI=1S/C22H30ClN5O4S/c23-18-3-1-17(2-4-18)16-25-21(29)31-19-15-22(32-26-19)5-8-28(9-6-22)20(33)24-7-10-27-11-13-30-14-12-27/h1-4H,5-16H2,(H,24,33)(H,25,29)
InChIKeySWFBVWVMAZFHFJ-UHFFFAOYSA-N
XLogP2.34
TPSA87.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 87246198) is [8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is O=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)NCCN3CCOCC3)CC2)C1.
What is the InChIKey of [8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is SWFBVWVMAZFHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O4S/c23-18-3-1-17(2-4-18)16-25-21(29)31-19-15-22(32-26-19)5-8-28(9-6-22)20(33)24-7-10-27-11-13-30-14-12-27/h1-4H,5-16H2,(H,24,33)(H,25,29).
What are the key properties of [8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
[8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 496.03 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 87246198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).