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

C29H33N5O3S2 — CID 155148068

IUPAC3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3s1)CCNC2
InChIInChI=1S/C29H33N5O3S2/c1-34(2)29(36)20-6-4-5-18(15-20)19-7-8-23-22(16-19)32-27(38-23)26-21-9-11-31-17-24(21)39-28(26)33-25(35)10-12-30-13-14-37-3/h4-8,15-16,30-31H,9-14,17H2,1-3H3,(H,33,35)
InChIKeyYKWUYTUNQMNCKY-UHFFFAOYSA-N
MW563.75 g/mol
LogP4.60
Rot. Bonds10

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

3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide (PubChem CID 155148068) has the molecular formula C29H33N5O3S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is 3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide
PubChem CID155148068
Molecular FormulaC29H33N5O3S2
Molecular Weight563.75 g/mol
Exact Mass563.20
IUPAC Name3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3s1)CCNC2
InChIInChI=1S/C29H33N5O3S2/c1-34(2)29(36)20-6-4-5-18(15-20)19-7-8-23-22(16-19)32-27(38-23)26-21-9-11-31-17-24(21)39-28(26)33-25(35)10-12-30-13-14-37-3/h4-8,15-16,30-31H,9-14,17H2,1-3H3,(H,33,35)
InChIKeyYKWUYTUNQMNCKY-UHFFFAOYSA-N
XLogP4.60
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.75
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-[1-(3-Methylbenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430023
2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 89967420
4-[2-[1-(cyclopropylmethylsulfonyl)-2-oxo-2-(2-sulfamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 89962370
2-benzylsulfonyl-2-[5-methyl-6-[4-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 89967604
N-(2-methoxyethyl)-4-[2-[1-methylsulfonyl-2-oxo-2-(2-sulfamoylethylamino)ethyl]-1,3-benzothiazol-5-yl]benzamide
CID 89969705
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 24238724
N-[3-(1,3-Benzothiazol-2-YL)-6-(propan-2-YL)-4,5,6,7-tetrahydrothieno[2,3-C]pyridin-2-YL]cyclohexanecarboxamide
CID 4275874
N-[3-(1,3-Benzothiazol-2-YL)-6-(propan-2-YL)-4H,5H,6H,7H-thieno[2,3-C]pyridin-2-YL]-2-phenylacetamide
CID 4451757
2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide
CID 11595037
3-(1,3-benzothiazol-5-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide
CID 66604915
2-[5-methyl-6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89962012
2-(cyclopropylmethylsulfonyl)-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 89962048

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide (CID 155148068) is 3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3s1)CCNC2.
What is the InChIKey of 3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide?
The InChIKey is YKWUYTUNQMNCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S2/c1-34(2)29(36)20-6-4-5-18(15-20)19-7-8-23-22(16-19)32-27(38-23)26-21-9-11-31-17-24(21)39-28(26)33-25(35)10-12-30-13-14-37-3/h4-8,15-16,30-31H,9-14,17H2,1-3H3,(H,33,35).
What are the key properties of 3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide?
3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide has a molecular weight of 563.75 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155148068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).