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

C25H28N6O3S2 — CID 155148110

IUPAC3-(2-methoxyethylamino)-N-[3-[5-(2-methoxypyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnc(OC)nc4)ccc3s1)CCNC2
InChIInChI=1S/C25H28N6O3S2/c1-33-10-9-26-8-6-21(32)31-24-22(17-5-7-27-14-20(17)36-24)23-30-18-11-15(3-4-19(18)35-23)16-12-28-25(34-2)29-13-16/h3-4,11-13,26-27H,5-10,14H2,1-2H3,(H,31,32)
InChIKeyAWAXFPJUFDNPAI-UHFFFAOYSA-N
MW524.67 g/mol
LogP3.70
Rot. Bonds10

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

3-(2-methoxyethylamino)-N-[3-[5-(2-methoxypyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155148110) has the molecular formula C25H28N6O3S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[5-(2-methoxypyrimidin-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-[5-(2-methoxypyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155148110
Molecular FormulaC25H28N6O3S2
Molecular Weight524.67 g/mol
Exact Mass524.17
IUPAC Name3-(2-methoxyethylamino)-N-[3-[5-(2-methoxypyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnc(OC)nc4)ccc3s1)CCNC2
InChIInChI=1S/C25H28N6O3S2/c1-33-10-9-26-8-6-21(32)31-24-22(17-5-7-27-14-20(17)36-24)23-30-18-11-15(3-4-19(18)35-23)16-12-28-25(34-2)29-13-16/h3-4,11-13,26-27H,5-10,14H2,1-2H3,(H,31,32)
InChIKeyAWAXFPJUFDNPAI-UHFFFAOYSA-N
XLogP3.70
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethylamino)-N-[3-[5-(2-methoxypyrimidin-5-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-[5-(2-methoxypyrimidin-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-[5-(2-methoxypyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155148110) is 3-(2-methoxyethylamino)-N-[3-[5-(2-methoxypyrimidin-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-[5-(2-methoxypyrimidin-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-[5-(2-methoxypyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnc(OC)nc4)ccc3s1)CCNC2.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[5-(2-methoxypyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is AWAXFPJUFDNPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S2/c1-33-10-9-26-8-6-21(32)31-24-22(17-5-7-27-14-20(17)36-24)23-30-18-11-15(3-4-19(18)35-23)16-12-28-25(34-2)29-13-16/h3-4,11-13,26-27H,5-10,14H2,1-2H3,(H,31,32).
What are the key properties of 3-(2-methoxyethylamino)-N-[3-[5-(2-methoxypyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
3-(2-methoxyethylamino)-N-[3-[5-(2-methoxypyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 524.67 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-N-[3-[5-(2-methoxypyrimidin-5-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155148110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).