N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C28H30N4O2S — CID 3680119

IUPACN-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESS=C(NCC1CCCO1)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2
InChIInChI=1S/C28H30N4O2S/c35-27(29-18-22-14-9-17-33-22)26-25(20-10-3-1-4-11-20)23-15-7-8-16-31-24(30-32(26)28(23)31)19-34-21-12-5-2-6-13-21/h1-6,10-13,22H,7-9,14-19H2,(H,29,35)
InChIKeyUZQXOQWBJKPJSG-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.16
Rot. Bonds7

About N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 3680119) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID3680119
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC NameN-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESS=C(NCC1CCCO1)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2
InChIInChI=1S/C28H30N4O2S/c35-27(29-18-22-14-9-17-33-22)26-25(20-10-3-1-4-11-20)23-15-7-8-16-31-24(30-32(26)28(23)31)19-34-21-12-5-2-6-13-21/h1-6,10-13,22H,7-9,14-19H2,(H,29,35)
InChIKeyUZQXOQWBJKPJSG-UHFFFAOYSA-N
XLogP5.16
TPSA52.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2345554
4-(4-fluorophenyl)-N-(4-methylphenyl)-1-(phenoxymethyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
CID 1827056
2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.0^{4,12}]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 18573811
6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 23937184
4-(4-bromophenyl)-1-{[(4-methoxyphenyl)amino]methyl}-N-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
CID 1826618
1-(4-ethylphenyl)-4-(4-methoxyphenyl)-N-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide
CID 1827047
1-(phenoxymethyl)-N,4-diphenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
CID 1827062
N,4-bis(4-methoxyphenyl)-1-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
CID 3367398
N-(2,4-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2360850
N-(2,3-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2360851
N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2360871

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 3680119) is N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is S=C(NCC1CCCO1)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is UZQXOQWBJKPJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c35-27(29-18-22-14-9-17-33-22)26-25(20-10-3-1-4-11-20)23-15-7-8-16-31-24(30-32(26)28(23)31)19-34-21-12-5-2-6-13-21/h1-6,10-13,22H,7-9,14-19H2,(H,29,35).
What are the key properties of N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 486.64 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 3680119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).