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

C24H28N6O2S2 — CID 155562056

IUPAC3-(2-methoxyethylamino)-N-[3-[4-(2-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3c(-n4ccnc4C)cccc3s1)CCNC2
InChIInChI=1S/C24H28N6O2S2/c1-15-27-10-12-30(15)17-4-3-5-18-22(17)29-24(33-18)21-16-6-8-26-14-19(16)34-23(21)28-20(31)7-9-25-11-13-32-2/h3-5,10,12,25-26H,6-9,11,13-14H2,1-2H3,(H,28,31)
InChIKeySMEKKTQBUPHLKV-UHFFFAOYSA-N
MW496.66 g/mol
LogP3.73
Rot. Bonds9

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

3-(2-methoxyethylamino)-N-[3-[4-(2-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155562056) has the molecular formula C24H28N6O2S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[4-(2-methylimidazol-1-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-[4-(2-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155562056
Molecular FormulaC24H28N6O2S2
Molecular Weight496.66 g/mol
Exact Mass496.17
IUPAC Name3-(2-methoxyethylamino)-N-[3-[4-(2-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3c(-n4ccnc4C)cccc3s1)CCNC2
InChIInChI=1S/C24H28N6O2S2/c1-15-27-10-12-30(15)17-4-3-5-18-22(17)29-24(33-18)21-16-6-8-26-14-19(16)34-23(21)28-20(31)7-9-25-11-13-32-2/h3-5,10,12,25-26H,6-9,11,13-14H2,1-2H3,(H,28,31)
InChIKeySMEKKTQBUPHLKV-UHFFFAOYSA-N
XLogP3.73
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethylamino)-N-[3-[4-(2-methylimidazol-1-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-[4-(2-methylimidazol-1-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-[4-(2-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155562056) is 3-(2-methoxyethylamino)-N-[3-[4-(2-methylimidazol-1-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-[4-(2-methylimidazol-1-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-[4-(2-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(-n4ccnc4C)cccc3s1)CCNC2.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[4-(2-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is SMEKKTQBUPHLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S2/c1-15-27-10-12-30(15)17-4-3-5-18-22(17)29-24(33-18)21-16-6-8-26-14-19(16)34-23(21)28-20(31)7-9-25-11-13-32-2/h3-5,10,12,25-26H,6-9,11,13-14H2,1-2H3,(H,28,31).
What are the key properties of 3-(2-methoxyethylamino)-N-[3-[4-(2-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
3-(2-methoxyethylamino)-N-[3-[4-(2-methylimidazol-1-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 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-N-[3-[4-(2-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155562056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).