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

C25H28N6O2S2 — CID 155148105

IUPACN-[3-[5-(2-amino-4-pyridinyl)-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(-c4ccnc(N)c4)ccc3s1)CCNC2
InChIInChI=1S/C25H28N6O2S2/c1-33-11-10-27-8-6-22(32)31-25-23(17-5-7-28-14-20(17)35-25)24-30-18-12-15(2-3-19(18)34-24)16-4-9-29-21(26)13-16/h2-4,9,12-13,27-28H,5-8,10-11,14H2,1H3,(H2,26,29)(H,31,32)
InChIKeyIREQBONYPXDKPZ-UHFFFAOYSA-N
MW508.67 g/mol
LogP3.88
Rot. Bonds9

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

N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155148105) has the molecular formula C25H28N6O2S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-[3-[5-(2-amino-4-pyridinyl)-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-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155148105
Molecular FormulaC25H28N6O2S2
Molecular Weight508.67 g/mol
Exact Mass508.17
IUPAC NameN-[3-[5-(2-amino-4-pyridinyl)-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(-c4ccnc(N)c4)ccc3s1)CCNC2
InChIInChI=1S/C25H28N6O2S2/c1-33-11-10-27-8-6-22(32)31-25-23(17-5-7-28-14-20(17)35-25)24-30-18-12-15(2-3-19(18)34-24)16-4-9-29-21(26)13-16/h2-4,9,12-13,27-28H,5-8,10-11,14H2,1H3,(H2,26,29)(H,31,32)
InChIKeyIREQBONYPXDKPZ-UHFFFAOYSA-N
XLogP3.88
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[5-(2-amino-4-pyridinyl)-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-(2-amino-4-pyridinyl)-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-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155148105) is N-[3-[5-(2-amino-4-pyridinyl)-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-(2-amino-4-pyridinyl)-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-(2-amino-4-pyridinyl)-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(-c4ccnc(N)c4)ccc3s1)CCNC2.
What is the InChIKey of N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is IREQBONYPXDKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S2/c1-33-11-10-27-8-6-22(32)31-25-23(17-5-7-28-14-20(17)35-25)24-30-18-12-15(2-3-19(18)34-24)16-4-9-29-21(26)13-16/h2-4,9,12-13,27-28H,5-8,10-11,14H2,1H3,(H2,26,29)(H,31,32).
What are the key properties of N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[3-[5-(2-amino-4-pyridinyl)-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 508.67 g/mol, XLogP of 3.88, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-amino-4-pyridinyl)-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 155148105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).