2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C31H25F3N4O2S2 — CID 18849417

IUPAC2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H25F3N4O2S2/c32-31(33,34)21-10-7-11-22(16-21)35-26(39)19-41-30-36-28-27(29(40)38(30)23-12-5-2-6-13-23)24-14-15-37(18-25(24)42-28)17-20-8-3-1-4-9-20/h1-13,16H,14-15,17-19H2,(H,35,39)
InChIKeyMNPFHEXDUHWBEC-UHFFFAOYSA-N
MW606.70 g/mol
LogP6.76
Rot. Bonds7

About 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 18849417) has the molecular formula C31H25F3N4O2S2 and a molecular weight of 606.70 g/mol. Its IUPAC name is 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID18849417
Molecular FormulaC31H25F3N4O2S2
Molecular Weight606.70 g/mol
Exact Mass606.14
IUPAC Name2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H25F3N4O2S2/c32-31(33,34)21-10-7-11-22(16-21)35-26(39)19-41-30-36-28-27(29(40)38(30)23-12-5-2-6-13-23)24-14-15-37(18-25(24)42-28)17-20-8-3-1-4-9-20/h1-13,16H,14-15,17-19H2,(H,35,39)
InChIKeyMNPFHEXDUHWBEC-UHFFFAOYSA-N
XLogP6.76
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18849722
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3622340
2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2432771
2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 4918158
2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 18849463
2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 18849440
N-(3-chlorophenyl)-2-[[11-ethyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849573
2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 18849495
N-(3-chlorophenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3135511
N-(4-chlorophenyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 18849311
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40949362
methyl 2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 3743209

Frequently Asked Questions

What is the IUPAC name of 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 18849417) is 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MNPFHEXDUHWBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4O2S2/c32-31(33,34)21-10-7-11-22(16-21)35-26(39)19-41-30-36-28-27(29(40)38(30)23-12-5-2-6-13-23)24-14-15-37(18-25(24)42-28)17-20-8-3-1-4-9-20/h1-13,16H,14-15,17-19H2,(H,35,39).
What are the key properties of 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 606.70 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18849417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).