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

C29H35N7O2S2 — CID 155148052

IUPAC3-(2-methoxyethylamino)-N-[3-[6-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(N5CCNCC5)nc4)cc3s1)CCNC2
InChIInChI=1S/C29H35N7O2S2/c1-38-15-12-30-9-7-26(37)35-29-27(21-6-8-32-18-24(21)40-29)28-34-22-4-2-19(16-23(22)39-28)20-3-5-25(33-17-20)36-13-10-31-11-14-36/h2-5,16-17,30-32H,6-15,18H2,1H3,(H,35,37)
InChIKeyVSFKIRPYBDTKFL-UHFFFAOYSA-N
MW577.78 g/mol
LogP3.71
Rot. Bonds10

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

3-(2-methoxyethylamino)-N-[3-[6-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155148052) has the molecular formula C29H35N7O2S2 and a molecular weight of 577.78 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[6-(6-piperazin-1-yl-3-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-[6-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155148052
Molecular FormulaC29H35N7O2S2
Molecular Weight577.78 g/mol
Exact Mass577.23
IUPAC Name3-(2-methoxyethylamino)-N-[3-[6-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(N5CCNCC5)nc4)cc3s1)CCNC2
InChIInChI=1S/C29H35N7O2S2/c1-38-15-12-30-9-7-26(37)35-29-27(21-6-8-32-18-24(21)40-29)28-34-22-4-2-19(16-23(22)39-28)20-3-5-25(33-17-20)36-13-10-31-11-14-36/h2-5,16-17,30-32H,6-15,18H2,1H3,(H,35,37)
InChIKeyVSFKIRPYBDTKFL-UHFFFAOYSA-N
XLogP3.71
TPSA103.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.78
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethylamino)-N-[3-[6-(6-piperazin-1-yl-3-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-[6-(6-piperazin-1-yl-3-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-[6-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155148052) is 3-(2-methoxyethylamino)-N-[3-[6-(6-piperazin-1-yl-3-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-[6-(6-piperazin-1-yl-3-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-[6-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(N5CCNCC5)nc4)cc3s1)CCNC2.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[6-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is VSFKIRPYBDTKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2S2/c1-38-15-12-30-9-7-26(37)35-29-27(21-6-8-32-18-24(21)40-29)28-34-22-4-2-19(16-23(22)39-28)20-3-5-25(33-17-20)36-13-10-31-11-14-36/h2-5,16-17,30-32H,6-15,18H2,1H3,(H,35,37).
What are the key properties of 3-(2-methoxyethylamino)-N-[3-[6-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
3-(2-methoxyethylamino)-N-[3-[6-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 577.78 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-N-[3-[6-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155148052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).