2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid

C16H17F3N4O3S — CID 146453277

IUPAC2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)O)CC3)nc12
InChIInChI=1S/C16H17F3N4O3S/c1-20-15(26)9-8-27-14-10(16(17,18)19)6-11(21-13(9)14)23-4-2-22(3-5-23)7-12(24)25/h6,8H,2-5,7H2,1H3,(H,20,26)(H,24,25)
InChIKeyCKMIWNWLNSMTQM-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.88
Rot. Bonds4

About 2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid

2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid (PubChem CID 146453277) has the molecular formula C16H17F3N4O3S and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid
PubChem CID146453277
Molecular FormulaC16H17F3N4O3S
Molecular Weight402.40 g/mol
Exact Mass402.10
IUPAC Name2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)O)CC3)nc12
InChIInChI=1S/C16H17F3N4O3S/c1-20-15(26)9-8-27-14-10(16(17,18)19)6-11(21-13(9)14)23-4-2-22(3-5-23)7-12(24)25/h6,8H,2-5,7H2,1H3,(H,20,26)(H,24,25)
InChIKeyCKMIWNWLNSMTQM-UHFFFAOYSA-N
XLogP1.88
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

5-(4-hydroxypiperidin-1-yl)-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452749
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
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
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
5-[(3S)-3-fluoro-4-oxopiperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 162616547
5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452874
5-[4-(1-hydroxy-2-morpholin-4-ylethyl)piperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453027
5-[4-[2-(3-fluoropyrrolidin-1-yl)-1-hydroxyethyl]piperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453221
cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid
CID 172679972
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
cyclopropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152733271

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid (CID 146453277) is 2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)O)CC3)nc12.
What is the InChIKey of 2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid?
The InChIKey is CKMIWNWLNSMTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3S/c1-20-15(26)9-8-27-14-10(16(17,18)19)6-11(21-13(9)14)23-4-2-22(3-5-23)7-12(24)25/h6,8H,2-5,7H2,1H3,(H,20,26)(H,24,25).
What are the key properties of 2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid?
2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid has a molecular weight of 402.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 146453277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).