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

C23H26N6O2S2 — CID 155148057

IUPAC3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccn[nH]4)cc3s1)CCNC2
InChIInChI=1S/C23H26N6O2S2/c1-31-11-10-24-8-6-20(30)28-23-21(15-4-7-25-13-19(15)33-23)22-27-17-3-2-14(12-18(17)32-22)16-5-9-26-29-16/h2-3,5,9,12,24-25H,4,6-8,10-11,13H2,1H3,(H,26,29)(H,28,30)
InChIKeyOEUVUYSUTIQENW-UHFFFAOYSA-N
MW482.64 g/mol
LogP3.63
Rot. Bonds9

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

3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155148057) has the molecular formula C23H26N6O2S2 and a molecular weight of 482.64 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrazol-5-yl)-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-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155148057
Molecular FormulaC23H26N6O2S2
Molecular Weight482.64 g/mol
Exact Mass482.16
IUPAC Name3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccn[nH]4)cc3s1)CCNC2
InChIInChI=1S/C23H26N6O2S2/c1-31-11-10-24-8-6-20(30)28-23-21(15-4-7-25-13-19(15)33-23)22-27-17-3-2-14(12-18(17)32-22)16-5-9-26-29-16/h2-3,5,9,12,24-25H,4,6-8,10-11,13H2,1H3,(H,26,29)(H,28,30)
InChIKeyOEUVUYSUTIQENW-UHFFFAOYSA-N
XLogP3.63
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrazol-5-yl)-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-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155148057) is 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrazol-5-yl)-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-[6-(1H-pyrazol-5-yl)-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-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccn[nH]4)cc3s1)CCNC2.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is OEUVUYSUTIQENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S2/c1-31-11-10-24-8-6-20(30)28-23-21(15-4-7-25-13-19(15)33-23)22-27-17-3-2-14(12-18(17)32-22)16-5-9-26-29-16/h2-3,5,9,12,24-25H,4,6-8,10-11,13H2,1H3,(H,26,29)(H,28,30).
What are the key properties of 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 482.64 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155148057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).