1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

C27H31F3N6O2S — CID 110071463

IUPAC1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(=O)N1CCC2CCCC(CN(C(=O)Cn3cc(C(F)(F)F)cn3)Cc3ccccc31)N2Cc1nccs1
InChIInChI=1S/C27H31F3N6O2S/c1-19(37)35-11-9-22-6-4-7-23(36(22)17-25-31-10-12-39-25)16-33(14-20-5-2-3-8-24(20)35)26(38)18-34-15-21(13-32-34)27(28,29)30/h2-3,5,8,10,12-13,15,22-23H,4,6-7,9,11,14,16-18H2,1H3
InChIKeyVVBJDTGNKGGPEM-UHFFFAOYSA-N
MW560.65 g/mol
LogP4.57
Rot. Bonds4

About 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 110071463) has the molecular formula C27H31F3N6O2S and a molecular weight of 560.65 g/mol. Its IUPAC name is 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID110071463
Molecular FormulaC27H31F3N6O2S
Molecular Weight560.65 g/mol
Exact Mass560.22
IUPAC Name1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(=O)N1CCC2CCCC(CN(C(=O)Cn3cc(C(F)(F)F)cn3)Cc3ccccc31)N2Cc1nccs1
InChIInChI=1S/C27H31F3N6O2S/c1-19(37)35-11-9-22-6-4-7-23(36(22)17-25-31-10-12-39-25)16-33(14-20-5-2-3-8-24(20)35)26(38)18-34-15-21(13-32-34)27(28,29)30/h2-3,5,8,10,12-13,15,22-23H,4,6-7,9,11,14,16-18H2,1H3
InChIKeyVVBJDTGNKGGPEM-UHFFFAOYSA-N
XLogP4.57
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
CID 139030330
US10577360, Example 5
CID 138585066
N-[(3-fluorophenyl)-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methyl]acetamide
CID 49778128
N-[4-(4-methyl-1,3-thiazol-2-yl)-1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 14426403
US10577360, Example 19
CID 132035987
N-(2-fluorophenyl)-N-[4-(4-methyl-1,3-thiazol-2-yl)-1-(2-pyrazol-1-ylethyl)piperidin-4-yl]propanamide
CID 14426405
N-[(3,4-difluorophenyl)-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methyl]acetamide
CID 49790374
N-(2-(2-(2-fluorophenyl)thiazol-4-yl)phenyl)-2-(1H-pyrazol-1-yl)acetamide
CID 73168724
N-methyl-2-[1-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl]-4-piperidinyl]-N-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-thiazolecarboxamide
CID 66561986
(3R)-3-[[2-[4-(6-fluoro-3-pyridinyl)pyrazol-1-yl]acetyl]amino]-2-oxo-4-phenyl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 176455957
(3R)-3-[[2-[4-(3,4-difluorophenyl)pyrazol-1-yl]acetyl]amino]-2-oxo-4-phenyl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 176455965
(3R)-3-[[2-[4-(3,5-difluorophenyl)pyrazol-1-yl]acetyl]amino]-2-oxo-4-phenyl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 176455966

Frequently Asked Questions

What is the IUPAC name of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 110071463) is 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is CC(=O)N1CCC2CCCC(CN(C(=O)Cn3cc(C(F)(F)F)cn3)Cc3ccccc31)N2Cc1nccs1.
What is the InChIKey of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is VVBJDTGNKGGPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2S/c1-19(37)35-11-9-22-6-4-7-23(36(22)17-25-31-10-12-39-25)16-33(14-20-5-2-3-8-24(20)35)26(38)18-34-15-21(13-32-34)27(28,29)30/h2-3,5,8,10,12-13,15,22-23H,4,6-7,9,11,14,16-18H2,1H3.
What are the key properties of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 560.65 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 110071463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).