3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide

C22H25F3N4O2S2 — CID 155148071

IUPAC3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@H](C)NC2
InChIInChI=1S/C22H25F3N4O2S2/c1-12-9-14-17(11-27-12)33-21(29-18(30)5-6-26-7-8-31-2)19(14)20-28-15-10-13(22(23,24)25)3-4-16(15)32-20/h3-4,10,12,26-27H,5-9,11H2,1-2H3,(H,29,30)/t12-/m0/s1
InChIKeyURHHMTVFLPPDJG-LBPRGKRZSA-N
MW498.60 g/mol
LogP4.64
Rot. Bonds8

About 3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide

3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155148071) has the molecular formula C22H25F3N4O2S2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.

Molecular Properties

Compound Name3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155148071
Molecular FormulaC22H25F3N4O2S2
Molecular Weight498.60 g/mol
Exact Mass498.14
IUPAC Name3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@H](C)NC2
InChIInChI=1S/C22H25F3N4O2S2/c1-12-9-14-17(11-27-12)33-21(29-18(30)5-6-26-7-8-31-2)19(14)20-28-15-10-13(22(23,24)25)3-4-16(15)32-20/h3-4,10,12,26-27H,5-9,11H2,1-2H3,(H,29,30)/t12-/m0/s1
InChIKeyURHHMTVFLPPDJG-LBPRGKRZSA-N
XLogP4.64
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The IUPAC name of 3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155148071) is 3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.
What is the SMILES notation for 3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The canonical SMILES for 3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@H](C)NC2.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is URHHMTVFLPPDJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H25F3N4O2S2/c1-12-9-14-17(11-27-12)33-21(29-18(30)5-6-26-7-8-31-2)19(14)20-28-15-10-13(22(23,24)25)3-4-16(15)32-20/h3-4,10,12,26-27H,5-9,11H2,1-2H3,(H,29,30)/t12-/m0/s1.
What are the key properties of 3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 498.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-N-[(5S)-5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155148071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).