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

C21H23F3N4O2S2 — CID 155148115

IUPAC3-(2-methoxyethylamino)-N-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3c(C(F)(F)F)cccc3s1)CCNC2
InChIInChI=1S/C21H23F3N4O2S2/c1-30-10-9-25-8-6-16(29)27-19-17(12-5-7-26-11-15(12)32-19)20-28-18-13(21(22,23)24)3-2-4-14(18)31-20/h2-4,25-26H,5-11H2,1H3,(H,27,29)
InChIKeyUNRXINYZPHDKKE-UHFFFAOYSA-N
MW484.57 g/mol
LogP4.25
Rot. Bonds8

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

3-(2-methoxyethylamino)-N-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155148115) has the molecular formula C21H23F3N4O2S2 and a molecular weight of 484.57 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[4-(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-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155148115
Molecular FormulaC21H23F3N4O2S2
Molecular Weight484.57 g/mol
Exact Mass484.12
IUPAC Name3-(2-methoxyethylamino)-N-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3c(C(F)(F)F)cccc3s1)CCNC2
InChIInChI=1S/C21H23F3N4O2S2/c1-30-10-9-25-8-6-16(29)27-19-17(12-5-7-26-11-15(12)32-19)20-28-18-13(21(22,23)24)3-2-4-14(18)31-20/h2-4,25-26H,5-11H2,1H3,(H,27,29)
InChIKeyUNRXINYZPHDKKE-UHFFFAOYSA-N
XLogP4.25
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-(benzo[d]thiazol-2-yl)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide hydrochloride
CID 16195022
APE1 Inhibitor III
CID 3581333
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
CID 46925879
N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide
CID 3703459
N-[3-(2-Benzothiazolyl)-4,5,6,7-tetrahydro-6-methylthieno[2,3-C]pyridin-2-YL]-2-[(4-fluorophenyl)thio]acetamide
CID 16032326
N-[3-(1,3-benzothiazol-2-yl)-5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide
CID 44142330
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
CID 4055306
N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
CID 4348310
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
CID 4532325
N-(6-acetyl-3-(benzo[d]thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-((4-fluorophenyl)thio)acetamide
CID 16032328
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide
CID 46925861
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]pentanamide
CID 49853161

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylamino)-N-[3-[4-(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-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155148115) is 3-(2-methoxyethylamino)-N-[3-[4-(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-[3-[4-(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-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(C(F)(F)F)cccc3s1)CCNC2.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is UNRXINYZPHDKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S2/c1-30-10-9-25-8-6-16(29)27-19-17(12-5-7-26-11-15(12)32-19)20-28-18-13(21(22,23)24)3-2-4-14(18)31-20/h2-4,25-26H,5-11H2,1H3,(H,27,29).
What are the key properties of 3-(2-methoxyethylamino)-N-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
3-(2-methoxyethylamino)-N-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 484.57 g/mol, XLogP of 4.25, 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-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155148115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).