3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C21H18F3N5O3S — CID 2816772

IUPAC3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4cccc(C(F)(F)F)c4)CC3=O)sc2n1
InChIInChI=1S/C21H18F3N5O3S/c1-10-6-11(2)26-20-16(10)17(25)18(33-20)19(32)27-29-9-14(30)28(8-15(29)31)13-5-3-4-12(7-13)21(22,23)24/h3-7H,8-9,25H2,1-2H3,(H,27,32)
InChIKeyYKNXRFCTUMZBGW-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.03
Rot. Bonds3

About 3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 2816772) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID2816772
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4cccc(C(F)(F)F)c4)CC3=O)sc2n1
InChIInChI=1S/C21H18F3N5O3S/c1-10-6-11(2)26-20-16(10)17(25)18(33-20)19(32)27-29-9-14(30)28(8-15(29)31)13-5-3-4-12(7-13)21(22,23)24/h3-7H,8-9,25H2,1-2H3,(H,27,32)
InChIKeyYKNXRFCTUMZBGW-UHFFFAOYSA-N
XLogP3.03
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4,6-dimethyl-N-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thieno[2,3-b]pyridine-2-carboxamide
CID 8984175
3-amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 998872
3-amino-N,6-dimethyl-4-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 11648019
3-amino-N-cyclopropyl-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 4778662
3-amino-N-(2-hydroxyethyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 14510410
3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid;hydrochloride
CID 43810775
3-amino-N-benzyl-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 69232830
[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 46549668
3-amino-4,6-dimethyl-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thieno[2,3-b]pyridine-2-carboxamide
CID 8984176
3-amino-N-(3-fluoro-4-methylphenyl)-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 39369026
3-amino-4-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 87048493

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 2816772) is 3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4cccc(C(F)(F)F)c4)CC3=O)sc2n1.
What is the InChIKey of 3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is YKNXRFCTUMZBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c1-10-6-11(2)26-20-16(10)17(25)18(33-20)19(32)27-29-9-14(30)28(8-15(29)31)13-5-3-4-12(7-13)21(22,23)24/h3-7H,8-9,25H2,1-2H3,(H,27,32).
What are the key properties of 3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2,5-dioxo-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 2816772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).