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

C20H18F3N3O2S — CID 1005644

IUPAC6-amino-N-[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-28-11-7-5-10(6-8-11)9-25-18(27)17-16(24)14-15(20(21,22)23)12-3-2-4-13(12)26-19(14)29-17/h5-8H,2-4,9,24H2,1H3,(H,25,27)
InChIKeyLPELJPPHTHQZOF-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.32
Rot. Bonds4

About 6-amino-N-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 1005644) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 6-amino-N-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID1005644
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name6-amino-N-[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-28-11-7-5-10(6-8-11)9-25-18(27)17-16(24)14-15(20(21,22)23)12-3-2-4-13(12)26-19(14)29-17/h5-8H,2-4,9,24H2,1H3,(H,25,27)
InChIKeyLPELJPPHTHQZOF-UHFFFAOYSA-N
XLogP4.32
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(6R)-3-amino-N-[(4-methoxyphenyl)methyl]-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1005598
3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile
CID 158069459
1-adamantyl-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl]methanone
CID 4778690
3-amino-N-[(4-methoxyphenyl)methyl]-4-methyl-6-(2-pyrrolidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carboxamide
CID 45142472
3-amino-N-benzyl-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 69232830
3-amino-N-benzyl-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23830081
3-amino-6-ethyl-N-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 5162276
6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
CID 1201903
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 72713211
3-amino-4-(2,5-dimethoxyphenyl)-N-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 139210820
5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide
CID 122691524
(3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-methoxyphenyl)methanone
CID 42648256

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 1005644) is 6-amino-N-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1.
What is the InChIKey of 6-amino-N-[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is LPELJPPHTHQZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-28-11-7-5-10(6-8-11)9-25-18(27)17-16(24)14-15(20(21,22)23)12-3-2-4-13(12)26-19(14)29-17/h5-8H,2-4,9,24H2,1H3,(H,25,27).
What are the key properties of 6-amino-N-[(4-methoxyphenyl)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-methoxyphenyl)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 421.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(4-methoxyphenyl)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 1005644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).