[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate

C20H25F3N4O3S — CID 146490774

IUPAC[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)OC1CCN(c2cc(C(F)(F)F)c3scc(C(=O)NC)c3n2)CC1
InChIInChI=1S/C20H25F3N4O3S/c1-4-11(2)25-19(29)30-12-5-7-27(8-6-12)15-9-14(20(21,22)23)17-16(26-15)13(10-31-17)18(28)24-3/h9-12H,4-8H2,1-3H3,(H,24,28)(H,25,29)/t11-/m0/s1
InChIKeyRAJAEZBFIIRRPY-NSHDSACASA-N
MW458.51 g/mol
LogP4.17
Rot. Bonds5

About [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 146490774) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate
PubChem CID146490774
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)OC1CCN(c2cc(C(F)(F)F)c3scc(C(=O)NC)c3n2)CC1
InChIInChI=1S/C20H25F3N4O3S/c1-4-11(2)25-19(29)30-12-5-7-27(8-6-12)15-9-14(20(21,22)23)17-16(26-15)13(10-31-17)18(28)24-3/h9-12H,4-8H2,1-3H3,(H,24,28)(H,25,29)/t11-/m0/s1
InChIKeyRAJAEZBFIIRRPY-NSHDSACASA-N
XLogP4.17
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate
CID 146453393
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate
CID 146490477
Ugt8-IN-1
CID 146490788
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate
CID 151854375
[1-[3-(Methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate
CID 146452756
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
[1-[3-(Methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate
CID 146452958
N-methyl-5-[4-(2-propan-2-yloxyacetyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453045
5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453136
2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 146453223
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
CID 146453321
N-methyl-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453340

Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate (CID 146490774) is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate is CC[C@H](C)NC(=O)OC1CCN(c2cc(C(F)(F)F)c3scc(C(=O)NC)c3n2)CC1.
What is the InChIKey of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is RAJAEZBFIIRRPY-NSHDSACASA-N. The full InChI is InChI=1S/C20H25F3N4O3S/c1-4-11(2)25-19(29)30-12-5-7-27(8-6-12)15-9-14(20(21,22)23)17-16(26-15)13(10-31-17)18(28)24-3/h9-12H,4-8H2,1-3H3,(H,24,28)(H,25,29)/t11-/m0/s1.
What are the key properties of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate?
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 458.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 146490774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).