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

C19H23F3N4O3S — CID 146453321

IUPAC[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NC(C)C)CC3)nc12
InChIInChI=1S/C19H23F3N4O3S/c1-10(2)24-18(28)29-11-4-6-26(7-5-11)14-8-13(19(20,21)22)16-15(25-14)12(9-30-16)17(27)23-3/h8-11H,4-7H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyNOMVSGHHPNCQHG-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.78
Rot. Bonds4

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

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate (PubChem CID 146453321) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
PubChem CID146453321
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NC(C)C)CC3)nc12
InChIInChI=1S/C19H23F3N4O3S/c1-10(2)24-18(28)29-11-4-6-26(7-5-11)14-8-13(19(20,21)22)16-15(25-14)12(9-30-16)17(27)23-3/h8-11H,4-7H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyNOMVSGHHPNCQHG-UHFFFAOYSA-N
XLogP3.78
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.78
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
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate
CID 146490774
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
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-propan-2-ylcarbamate?
The IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate (CID 146453321) is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NC(C)C)CC3)nc12.
What is the InChIKey of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate?
The InChIKey is NOMVSGHHPNCQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3S/c1-10(2)24-18(28)29-11-4-6-26(7-5-11)14-8-13(19(20,21)22)16-15(25-14)12(9-30-16)17(27)23-3/h8-11H,4-7H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate?
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate has a molecular weight of 444.48 g/mol, XLogP of 3.78, 4 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-propan-2-ylcarbamate is sourced from PubChem (CID 146453321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).