[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate

C22H28F3N5O3S — CID 146452958

IUPAC[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CC(CN(C)C)C4)CC3)nc12
InChIInChI=1S/C22H28F3N5O3S/c1-26-20(31)15-12-34-19-16(22(23,24)25)8-17(27-18(15)19)29-6-4-14(5-7-29)33-21(32)30-10-13(11-30)9-28(2)3/h8,12-14H,4-7,9-11H2,1-3H3,(H,26,31)
InChIKeyWREGRCIAYPRPNU-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.27
Rot. Bonds5

About [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate (PubChem CID 146452958) has the molecular formula C22H28F3N5O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate
PubChem CID146452958
Molecular FormulaC22H28F3N5O3S
Molecular Weight499.56 g/mol
Exact Mass499.19
IUPAC Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CC(CN(C)C)C4)CC3)nc12
InChIInChI=1S/C22H28F3N5O3S/c1-26-20(31)15-12-34-19-16(22(23,24)25)8-17(27-18(15)19)29-6-4-14(5-7-29)33-21(32)30-10-13(11-30)9-28(2)3/h8,12-14H,4-7,9-11H2,1-3H3,(H,26,31)
InChIKeyWREGRCIAYPRPNU-UHFFFAOYSA-N
XLogP3.27
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate?
The IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate (CID 146452958) is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate.
What is the SMILES notation for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate?
The canonical SMILES for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CC(CN(C)C)C4)CC3)nc12.
What is the InChIKey of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate?
The InChIKey is WREGRCIAYPRPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3S/c1-26-20(31)15-12-34-19-16(22(23,24)25)8-17(27-18(15)19)29-6-4-14(5-7-29)33-21(32)30-10-13(11-30)9-28(2)3/h8,12-14H,4-7,9-11H2,1-3H3,(H,26,31).
What are the key properties of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate?
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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] 3-[(dimethylamino)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146452958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).