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

C27H28N6O2S2 — CID 155566160

IUPACN-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc5[nH]ncc45)ccc3s1)CCNC2
InChIInChI=1S/C27H28N6O2S2/c1-35-12-11-28-10-8-24(34)32-27-25(18-7-9-29-15-23(18)37-27)26-31-21-13-16(5-6-22(21)36-26)17-3-2-4-20-19(17)14-30-33-20/h2-6,13-14,28-29H,7-12,15H2,1H3,(H,30,33)(H,32,34)
InChIKeyLONGCLHJYPAYLW-UHFFFAOYSA-N
MW532.70 g/mol
LogP4.78
Rot. Bonds9

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

N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155566160) has the molecular formula C27H28N6O2S2 and a molecular weight of 532.70 g/mol. Its IUPAC name is N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

Compound NameN-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155566160
Molecular FormulaC27H28N6O2S2
Molecular Weight532.70 g/mol
Exact Mass532.17
IUPAC NameN-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc5[nH]ncc45)ccc3s1)CCNC2
InChIInChI=1S/C27H28N6O2S2/c1-35-12-11-28-10-8-24(34)32-27-25(18-7-9-29-15-23(18)37-27)26-31-21-13-16(5-6-22(21)36-26)17-3-2-4-20-19(17)14-30-33-20/h2-6,13-14,28-29H,7-12,15H2,1H3,(H,30,33)(H,32,34)
InChIKeyLONGCLHJYPAYLW-UHFFFAOYSA-N
XLogP4.78
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The IUPAC name of N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155566160) is N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.
What is the SMILES notation for N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The canonical SMILES for N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc5[nH]ncc45)ccc3s1)CCNC2.
What is the InChIKey of N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is LONGCLHJYPAYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S2/c1-35-12-11-28-10-8-24(34)32-27-25(18-7-9-29-15-23(18)37-27)26-31-21-13-16(5-6-22(21)36-26)17-3-2-4-20-19(17)14-30-33-20/h2-6,13-14,28-29H,7-12,15H2,1H3,(H,30,33)(H,32,34).
What are the key properties of N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 532.70 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155566160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).