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

C21H28F3N5O2S — CID 146453077

IUPACN-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
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(C)(C)C(=O)NC(C)C)CC3)nc12
InChIInChI=1S/C21H28F3N5O2S/c1-12(2)26-19(31)20(3,4)29-8-6-28(7-9-29)15-10-14(21(22,23)24)17-16(27-15)13(11-32-17)18(30)25-5/h10-12H,6-9H2,1-5H3,(H,25,30)(H,26,31)
InChIKeyALFMLZJJRCJVHP-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.10
Rot. Bonds5

About 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

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 (PubChem CID 146453077) has the molecular formula C21H28F3N5O2S and a molecular weight of 471.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID146453077
Molecular FormulaC21H28F3N5O2S
Molecular Weight471.55 g/mol
Exact Mass471.19
IUPAC NameN-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
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(C)(C)C(=O)NC(C)C)CC3)nc12
InChIInChI=1S/C21H28F3N5O2S/c1-12(2)26-19(31)20(3,4)29-8-6-28(7-9-29)15-10-14(21(22,23)24)17-16(27-15)13(11-32-17)18(30)25-5/h10-12H,6-9H2,1-5H3,(H,25,30)(H,26,31)
InChIKeyALFMLZJJRCJVHP-UHFFFAOYSA-N
XLogP3.10
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-hydroxypiperidin-1-yl)-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452749
2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid
CID 146453277
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
[(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-[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
[3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
CID 146452789
N-methyl-5-(2-oxo-3-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452892
tert-butyl N-methyl-N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151665081
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-[2-(3-fluoropyrrolidin-1-yl)-1-hydroxyethyl]piperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453221

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(C)(C)C(=O)NC(C)C)CC3)nc12.
What is the InChIKey of 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?
The InChIKey is ALFMLZJJRCJVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O2S/c1-12(2)26-19(31)20(3,4)29-8-6-28(7-9-29)15-10-14(21(22,23)24)17-16(27-15)13(11-32-17)18(30)25-5/h10-12H,6-9H2,1-5H3,(H,25,30)(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 471.55 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146453077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).