6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

C20H18F3N3OS — CID 1005641

IUPAC6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1
InChIInChI=1S/C20H18F3N3OS/c1-10-5-7-11(8-6-10)9-25-18(27)17-16(24)14-15(20(21,22)23)12-3-2-4-13(12)26-19(14)28-17/h5-8H,2-4,9,24H2,1H3,(H,25,27)
InChIKeyIPSAMUCACSHLSH-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.62
Rot. Bonds3

About 6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 1005641) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID1005641
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1
InChIInChI=1S/C20H18F3N3OS/c1-10-5-7-11(8-6-10)9-25-18(27)17-16(24)14-15(20(21,22)23)12-3-2-4-13(12)26-19(14)28-17/h5-8H,2-4,9,24H2,1H3,(H,25,27)
InChIKeyIPSAMUCACSHLSH-UHFFFAOYSA-N
XLogP4.62
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 1005641) is 6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is Cc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1.
What is the InChIKey of 6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is IPSAMUCACSHLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-10-5-7-11(8-6-10)9-25-18(27)17-16(24)14-15(20(21,22)23)12-3-2-4-13(12)26-19(14)28-17/h5-8H,2-4,9,24H2,1H3,(H,25,27).
What are the key properties of 6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(4-methylphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 1005641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).