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

C22H22ClFN4O3S — CID 90994051

IUPAC[8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=CC2(CCN(C(=S)Nc3ccc(F)cc3)CC2)ON1
InChIInChI=1S/C22H22ClFN4O3S/c23-16-3-1-15(2-4-16)14-25-21(29)30-19-13-22(31-27-19)9-11-28(12-10-22)20(32)26-18-7-5-17(24)6-8-18/h1-8,13,27H,9-12,14H2,(H,25,29)(H,26,32)
InChIKeyNPAULXNDLJXQLN-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.31
Rot. Bonds4

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

[8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 90994051) has the molecular formula C22H22ClFN4O3S and a molecular weight of 476.96 g/mol. Its IUPAC name is [8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
PubChem CID90994051
Molecular FormulaC22H22ClFN4O3S
Molecular Weight476.96 g/mol
Exact Mass476.11
IUPAC Name[8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=CC2(CCN(C(=S)Nc3ccc(F)cc3)CC2)ON1
InChIInChI=1S/C22H22ClFN4O3S/c23-16-3-1-15(2-4-16)14-25-21(29)30-19-13-22(31-27-19)9-11-28(12-10-22)20(32)26-18-7-5-17(24)6-8-18/h1-8,13,27H,9-12,14H2,(H,25,29)(H,26,32)
InChIKeyNPAULXNDLJXQLN-UHFFFAOYSA-N
XLogP4.31
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-((3-(4-chlorobenzyl)ureido)methyl)-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 49693153
[8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246167
[8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246180
[8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246201
[8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246226
N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87781131
N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90689717
3-(4-chlorophenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90708567
N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90834617
N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91039120
3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91238536
3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91345361

Frequently Asked Questions

What is the IUPAC name of [8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 90994051) is [8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is O=C(NCc1ccc(Cl)cc1)OC1=CC2(CCN(C(=S)Nc3ccc(F)cc3)CC2)ON1.
What is the InChIKey of [8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is NPAULXNDLJXQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3S/c23-16-3-1-15(2-4-16)14-25-21(29)30-19-13-22(31-27-19)9-11-28(12-10-22)20(32)26-18-7-5-17(24)6-8-18/h1-8,13,27H,9-12,14H2,(H,25,29)(H,26,32).
What are the key properties of [8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
[8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 476.96 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 90994051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).