6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C31H36ClN5O2S — CID 2345382

IUPAC6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCOc1ccc(Cc2nn3c(C(=S)NCCCN4CCOCC4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1
InChIInChI=1S/C31H36ClN5O2S/c1-38-25-12-6-22(7-13-25)21-27-34-37-29(30(40)33-14-4-15-35-17-19-39-20-18-35)28(23-8-10-24(32)11-9-23)26-5-2-3-16-36(27)31(26)37/h6-13H,2-5,14-21H2,1H3,(H,33,40)
InChIKeyUFTKGCGLXGJRMS-UHFFFAOYSA-N
MW578.18 g/mol
LogP5.38
Rot. Bonds9

About 6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 2345382) has the molecular formula C31H36ClN5O2S and a molecular weight of 578.18 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID2345382
Molecular FormulaC31H36ClN5O2S
Molecular Weight578.18 g/mol
Exact Mass577.23
IUPAC Name6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCOc1ccc(Cc2nn3c(C(=S)NCCCN4CCOCC4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1
InChIInChI=1S/C31H36ClN5O2S/c1-38-25-12-6-22(7-13-25)21-27-34-37-29(30(40)33-14-4-15-35-17-19-39-20-18-35)28(23-8-10-24(32)11-9-23)26-5-2-3-16-36(27)31(26)37/h6-13H,2-5,14-21H2,1H3,(H,33,40)
InChIKeyUFTKGCGLXGJRMS-UHFFFAOYSA-N
XLogP5.38
TPSA55.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.18
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of 6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 2345382) is 6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is COc1ccc(Cc2nn3c(C(=S)NCCCN4CCOCC4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is UFTKGCGLXGJRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O2S/c1-38-25-12-6-22(7-13-25)21-27-34-37-29(30(40)33-14-4-15-35-17-19-39-20-18-35)28(23-8-10-24(32)11-9-23)26-5-2-3-16-36(27)31(26)37/h6-13H,2-5,14-21H2,1H3,(H,33,40).
What are the key properties of 6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 578.18 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 2345382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).