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

C26H29N5O2S2 — CID 155510587

IUPAC3-(2-methoxyethylamino)-N-[3-[5-(3-methyl-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4C)ccc3s1)CCNC2
InChIInChI=1S/C26H29N5O2S2/c1-16-14-28-8-5-18(16)17-3-4-21-20(13-17)30-25(34-21)24-19-6-9-29-15-22(19)35-26(24)31-23(32)7-10-27-11-12-33-2/h3-5,8,13-14,27,29H,6-7,9-12,15H2,1-2H3,(H,31,32)
InChIKeyWWMMDZDCAIUPHP-UHFFFAOYSA-N
MW507.69 g/mol
LogP4.61
Rot. Bonds9

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

3-(2-methoxyethylamino)-N-[3-[5-(3-methyl-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155510587) has the molecular formula C26H29N5O2S2 and a molecular weight of 507.69 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[5-(3-methyl-4-pyridinyl)-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-(3-methyl-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155510587
Molecular FormulaC26H29N5O2S2
Molecular Weight507.69 g/mol
Exact Mass507.18
IUPAC Name3-(2-methoxyethylamino)-N-[3-[5-(3-methyl-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4C)ccc3s1)CCNC2
InChIInChI=1S/C26H29N5O2S2/c1-16-14-28-8-5-18(16)17-3-4-21-20(13-17)30-25(34-21)24-19-6-9-29-15-22(19)35-26(24)31-23(32)7-10-27-11-12-33-2/h3-5,8,13-14,27,29H,6-7,9-12,15H2,1-2H3,(H,31,32)
InChIKeyWWMMDZDCAIUPHP-UHFFFAOYSA-N
XLogP4.61
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.69
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethylamino)-N-[3-[5-(3-methyl-4-pyridinyl)-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-(3-methyl-4-pyridinyl)-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-(3-methyl-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155510587) is 3-(2-methoxyethylamino)-N-[3-[5-(3-methyl-4-pyridinyl)-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-(3-methyl-4-pyridinyl)-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-(3-methyl-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4C)ccc3s1)CCNC2.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[5-(3-methyl-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is WWMMDZDCAIUPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S2/c1-16-14-28-8-5-18(16)17-3-4-21-20(13-17)30-25(34-21)24-19-6-9-29-15-22(19)35-26(24)31-23(32)7-10-27-11-12-33-2/h3-5,8,13-14,27,29H,6-7,9-12,15H2,1-2H3,(H,31,32).
What are the key properties of 3-(2-methoxyethylamino)-N-[3-[5-(3-methyl-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
3-(2-methoxyethylamino)-N-[3-[5-(3-methyl-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 507.69 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-N-[3-[5-(3-methyl-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155510587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).