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

C23H22ClF3N4O2S — CID 87782937

IUPACN-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=NOC2(CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C23H22ClF3N4O2S/c24-16-7-5-15(6-8-16)14-28-20(32)19-13-22(33-30-19)9-11-31(12-10-22)21(34)29-18-4-2-1-3-17(18)23(25,26)27/h1-8H,9-14H2,(H,28,32)(H,29,34)
InChIKeyQWYSQPZZFDZXON-UHFFFAOYSA-N
MW510.97 g/mol
LogP4.98
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 87782937) has the molecular formula C23H22ClF3N4O2S and a molecular weight of 510.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID87782937
Molecular FormulaC23H22ClF3N4O2S
Molecular Weight510.97 g/mol
Exact Mass510.11
IUPAC NameN-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=NOC2(CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C23H22ClF3N4O2S/c24-16-7-5-15(6-8-16)14-28-20(32)19-13-22(33-30-19)9-11-31(12-10-22)21(34)29-18-4-2-1-3-17(18)23(25,26)27/h1-8H,9-14H2,(H,28,32)(H,29,34)
InChIKeyQWYSQPZZFDZXON-UHFFFAOYSA-N
XLogP4.98
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.97
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 87782937) is N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is O=C(NCc1ccc(Cl)cc1)C1=NOC2(CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is QWYSQPZZFDZXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O2S/c24-16-7-5-15(6-8-16)14-28-20(32)19-13-22(33-30-19)9-11-31(12-10-22)21(34)29-18-4-2-1-3-17(18)23(25,26)27/h1-8H,9-14H2,(H,28,32)(H,29,34).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 510.97 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 87782937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).