5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide

C18H22F3N5O2S — CID 146452874

IUPAC5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
SMILESCC(C)NC(=O)CN1CCN(c2cc(C(F)(F)F)c3scc(C(N)=O)c3n2)CC1
InChIInChI=1S/C18H22F3N5O2S/c1-10(2)23-14(27)8-25-3-5-26(6-4-25)13-7-12(18(19,20)21)16-15(24-13)11(9-29-16)17(22)28/h7,9-10H,3-6,8H2,1-2H3,(H2,22,28)(H,23,27)
InChIKeyXMAXUDJJJNNQTP-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.06
Rot. Bonds5

About 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide

5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 146452874) has the molecular formula C18H22F3N5O2S and a molecular weight of 429.47 g/mol. Its IUPAC name is 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
PubChem CID146452874
Molecular FormulaC18H22F3N5O2S
Molecular Weight429.47 g/mol
Exact Mass429.14
IUPAC Name5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
SMILESCC(C)NC(=O)CN1CCN(c2cc(C(F)(F)F)c3scc(C(N)=O)c3n2)CC1
InChIInChI=1S/C18H22F3N5O2S/c1-10(2)23-14(27)8-25-3-5-26(6-4-25)13-7-12(18(19,20)21)16-15(24-13)11(9-29-16)17(22)28/h7,9-10H,3-6,8H2,1-2H3,(H2,22,28)(H,23,27)
InChIKeyXMAXUDJJJNNQTP-UHFFFAOYSA-N
XLogP2.06
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid
CID 146453277
7-(2,2-difluoroethyl)-N-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]thieno[3,2-b]pyridine-3-carboxamide
CID 146452649
N-methyl-5-[4-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453077
N-methyl-5-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452924
5-[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452832
5-[4-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452763
5-(4-hydroxypiperidin-1-yl)-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452749
methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
CID 146464316
[(3R,4S)-3-methyl-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
CID 146452741
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1R)-1-cyclopropylethyl]carbamate
CID 150254709
5-[4-[1-(2,2-difluoroethyl)azetidin-3-yl]oxypiperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453060
[3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
CID 146452789

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide (CID 146452874) is 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide is CC(C)NC(=O)CN1CCN(c2cc(C(F)(F)F)c3scc(C(N)=O)c3n2)CC1.
What is the InChIKey of 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is XMAXUDJJJNNQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2S/c1-10(2)23-14(27)8-25-3-5-26(6-4-25)13-7-12(18(19,20)21)16-15(24-13)11(9-29-16)17(22)28/h7,9-10H,3-6,8H2,1-2H3,(H2,22,28)(H,23,27).
What are the key properties of 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide?
5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 146452874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).