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

C23H25ClN4O2S — CID 91312542

IUPACN-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCc1ccc(NC(=S)N2CCC3(C=C(C(=O)NCc4ccc(Cl)cc4)NO3)CC2)cc1
InChIInChI=1S/C23H25ClN4O2S/c1-16-2-8-19(9-3-16)26-22(31)28-12-10-23(11-13-28)14-20(27-30-23)21(29)25-15-17-4-6-18(24)7-5-17/h2-9,14,27H,10-13,15H2,1H3,(H,25,29)(H,26,31)
InChIKeyDADMNEMTRAKWFS-UHFFFAOYSA-N
MW457.00 g/mol
LogP3.91
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91312542) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91312542
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC NameN-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCc1ccc(NC(=S)N2CCC3(C=C(C(=O)NCc4ccc(Cl)cc4)NO3)CC2)cc1
InChIInChI=1S/C23H25ClN4O2S/c1-16-2-8-19(9-3-16)26-22(31)28-12-10-23(11-13-28)14-20(27-30-23)21(29)25-15-17-4-6-18(24)7-5-17/h2-9,14,27H,10-13,15H2,1H3,(H,25,29)(H,26,31)
InChIKeyDADMNEMTRAKWFS-UHFFFAOYSA-N
XLogP3.91
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 53.91
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

4-(5-(3-(3,4-dichlorophenyl)acrylamido)pentyl)-N-p-tolylpiperazine-1-carboxamide
CID 44420031
N-(4-Chlorophenyl)-4-[({[4-(dimethylamino)phenyl]methyl}carbamoyl)methyl]-3-oxopiperazine-1-carboxamide
CID 50831253
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
[8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 90994051
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-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91454283
3-(4-chlorophenyl)-N-(2-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91473365
3-(4-chlorophenyl)-N-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91482749
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
1-[(4-Chlorophenyl)methyl]-3-[2-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]urea
CID 156824791

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91312542) is N-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)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-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is Cc1ccc(NC(=S)N2CCC3(C=C(C(=O)NCc4ccc(Cl)cc4)NO3)CC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is DADMNEMTRAKWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-16-2-8-19(9-3-16)26-22(31)28-12-10-23(11-13-28)14-20(27-30-23)21(29)25-15-17-4-6-18(24)7-5-17/h2-9,14,27H,10-13,15H2,1H3,(H,25,29)(H,26,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 457.00 g/mol, XLogP of 3.91, 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-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91312542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).