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

C24H28N6O2S2 — CID 155558405

IUPAC3-(2-methoxyethylamino)-N-[3-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cn[nH]c4C)cc3s1)CCNC2
InChIInChI=1S/C24H28N6O2S2/c1-14-17(12-27-30-14)15-3-4-18-19(11-15)33-23(28-18)22-16-5-7-26-13-20(16)34-24(22)29-21(31)6-8-25-9-10-32-2/h3-4,11-12,25-26H,5-10,13H2,1-2H3,(H,27,30)(H,29,31)
InChIKeyAOHFNEAYCHRYMH-UHFFFAOYSA-N
MW496.66 g/mol
LogP3.93
Rot. Bonds9

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

3-(2-methoxyethylamino)-N-[3-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155558405) has the molecular formula C24H28N6O2S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[6-(5-methyl-1H-pyrazol-4-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-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155558405
Molecular FormulaC24H28N6O2S2
Molecular Weight496.66 g/mol
Exact Mass496.17
IUPAC Name3-(2-methoxyethylamino)-N-[3-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cn[nH]c4C)cc3s1)CCNC2
InChIInChI=1S/C24H28N6O2S2/c1-14-17(12-27-30-14)15-3-4-18-19(11-15)33-23(28-18)22-16-5-7-26-13-20(16)34-24(22)29-21(31)6-8-25-9-10-32-2/h3-4,11-12,25-26H,5-10,13H2,1-2H3,(H,27,30)(H,29,31)
InChIKeyAOHFNEAYCHRYMH-UHFFFAOYSA-N
XLogP3.93
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethylamino)-N-[3-[6-(5-methyl-1H-pyrazol-4-yl)-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-[3-[6-(5-methyl-1H-pyrazol-4-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-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155558405) is 3-(2-methoxyethylamino)-N-[3-[6-(5-methyl-1H-pyrazol-4-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-(5-methyl-1H-pyrazol-4-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-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cn[nH]c4C)cc3s1)CCNC2.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is AOHFNEAYCHRYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S2/c1-14-17(12-27-30-14)15-3-4-18-19(11-15)33-23(28-18)22-16-5-7-26-13-20(16)34-24(22)29-21(31)6-8-25-9-10-32-2/h3-4,11-12,25-26H,5-10,13H2,1-2H3,(H,27,30)(H,29,31).
What are the key properties of 3-(2-methoxyethylamino)-N-[3-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
3-(2-methoxyethylamino)-N-[3-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 496.66 g/mol, XLogP of 3.93, 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-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155558405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).