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

C25H29ClN4O2S — CID 91257824

IUPACN-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCC(C)c1ccc(NC(=S)N2CCC3(C=C(C(=O)NCc4ccc(Cl)cc4)NO3)CC2)cc1
InChIInChI=1S/C25H29ClN4O2S/c1-17(2)19-5-9-21(10-6-19)28-24(33)30-13-11-25(12-14-30)15-22(29-32-25)23(31)27-16-18-3-7-20(26)8-4-18/h3-10,15,17,29H,11-14,16H2,1-2H3,(H,27,31)(H,28,33)
InChIKeyAAHOLHZMRMCIJA-UHFFFAOYSA-N
MW485.05 g/mol
LogP4.73
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91257824) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91257824
Molecular FormulaC25H29ClN4O2S
Molecular Weight485.05 g/mol
Exact Mass484.17
IUPAC NameN-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCC(C)c1ccc(NC(=S)N2CCC3(C=C(C(=O)NCc4ccc(Cl)cc4)NO3)CC2)cc1
InChIInChI=1S/C25H29ClN4O2S/c1-17(2)19-5-9-21(10-6-19)28-24(33)30-13-11-25(12-14-30)15-22(29-32-25)23(31)27-16-18-3-7-20(26)8-4-18/h3-10,15,17,29H,11-14,16H2,1-2H3,(H,27,31)(H,28,33)
InChIKeyAAHOLHZMRMCIJA-UHFFFAOYSA-N
XLogP4.73
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 54.73
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

N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90689717
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-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
CID 91562666
N-[[1-[(4-chlorophenyl)methyl]-4-piperidyl]methyl]-2-(p-tolylcarbamoylamino)acetamide
CID 508802
(2S)-N-[[1-[(4-chlorophenyl)methyl]-4-piperidyl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide
CID 3006325
N-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87781415
N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90760948
N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90801592
N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90831348
3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90852195
N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90897228

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91257824) is N-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)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-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is CC(C)c1ccc(NC(=S)N2CCC3(C=C(C(=O)NCc4ccc(Cl)cc4)NO3)CC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is AAHOLHZMRMCIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-17(2)19-5-9-21(10-6-19)28-24(33)30-13-11-25(12-14-30)15-22(29-32-25)23(31)27-16-18-3-7-20(26)8-4-18/h3-10,15,17,29H,11-14,16H2,1-2H3,(H,27,31)(H,28,33).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 485.05 g/mol, XLogP of 4.73, 5 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-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91257824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).