6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

C21H19ClF3N3OS — CID 171133174

IUPAC6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)sc2nc3c(cc12)CCCCCC3
InChIInChI=1S/C21H19ClF3N3OS/c22-14-8-7-12(21(23,24)25)10-16(14)27-19(29)18-17(26)13-9-11-5-3-1-2-4-6-15(11)28-20(13)30-18/h7-10H,1-6,26H2,(H,27,29)
InChIKeyYZYJRJKAWMLZQD-UHFFFAOYSA-N
MW453.92 g/mol
LogP6.46
Rot. Bonds2

About 6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 171133174) has the molecular formula C21H19ClF3N3OS and a molecular weight of 453.92 g/mol. Its IUPAC name is 6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID171133174
Molecular FormulaC21H19ClF3N3OS
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC Name6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)sc2nc3c(cc12)CCCCCC3
InChIInChI=1S/C21H19ClF3N3OS/c22-14-8-7-12(21(23,24)25)10-16(14)27-19(29)18-17(26)13-9-11-5-3-1-2-4-6-15(11)28-20(13)30-18/h7-10H,1-6,26H2,(H,27,29)
InChIKeyYZYJRJKAWMLZQD-UHFFFAOYSA-N
XLogP6.46
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide 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

3-amino-N-(2-fluorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 2059515
3-amino-N-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1005081
6-amino-N-(5-fluoro-2-methylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23916877
6-amino-N-pyridin-4-yl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 21232440
6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 171133147
3-amino-N-(2,4-dibromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23888878
6-amino-N-(2,4-dimethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 1025275
6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23944808
6-amino-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23942320
3-amino-N-(3-methoxy-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155816310
6-amino-N-(3-bromo-2-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 127028958
6-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23858453

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (CID 171133174) is 6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is Nc1c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)sc2nc3c(cc12)CCCCCC3.
What is the InChIKey of 6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is YZYJRJKAWMLZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3OS/c22-14-8-7-12(21(23,24)25)10-16(14)27-19(29)18-17(26)13-9-11-5-3-1-2-4-6-15(11)28-20(13)30-18/h7-10H,1-6,26H2,(H,27,29).
What are the key properties of 6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 453.92 g/mol, XLogP of 6.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 171133174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).