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

C22H22ClFN4O2S — CID 91039120

IUPACN-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)Nc3ccc(F)cc3)CC2)ON1
InChIInChI=1S/C22H22ClFN4O2S/c23-16-3-1-15(2-4-16)14-25-20(29)19-13-22(30-27-19)9-11-28(12-10-22)21(31)26-18-7-5-17(24)6-8-18/h1-8,13,27H,9-12,14H2,(H,25,29)(H,26,31)
InChIKeyYOEAIFDUFSXOPZ-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.75
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91039120) has the molecular formula C22H22ClFN4O2S and a molecular weight of 460.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91039120
Molecular FormulaC22H22ClFN4O2S
Molecular Weight460.96 g/mol
Exact Mass460.11
IUPAC NameN-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)Nc3ccc(F)cc3)CC2)ON1
InChIInChI=1S/C22H22ClFN4O2S/c23-16-3-1-15(2-4-16)14-25-20(29)19-13-22(30-27-19)9-11-28(12-10-22)21(31)26-18-7-5-17(24)6-8-18/h1-8,13,27H,9-12,14H2,(H,25,29)(H,26,31)
InChIKeyYOEAIFDUFSXOPZ-UHFFFAOYSA-N
XLogP3.75
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide
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4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide
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N-[1-(4-chlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]-N'-(2,4-difluorophenyl)urea
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N-(4-Chlorophenyl)-4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-3-oxopiperazine-1-carboxamide
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CID 50831341
2-{3-[(4-Chlorophenyl)methyl]-2-oxoimidazolidin-1-YL}-N-{3-[4-(2-fluorophenyl)piperazin-1-YL]propyl}acetamide
CID 20851428
[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 10002002
[5-Chloro-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68535319
N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87781131

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91039120) is N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)Nc3ccc(F)cc3)CC2)ON1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is YOEAIFDUFSXOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2S/c23-16-3-1-15(2-4-16)14-25-20(29)19-13-22(30-27-19)9-11-28(12-10-22)21(31)26-18-7-5-17(24)6-8-18/h1-8,13,27H,9-12,14H2,(H,25,29)(H,26,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 460.96 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91039120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).