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

C26H27F3N6O2S2 — CID 155558725

IUPACN-[3-[5-[6-amino-5-(trifluoromethyl)-3-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(-c4cnc(N)c(C(F)(F)F)c4)ccc3s1)CCNC2
InChIInChI=1S/C26H27F3N6O2S2/c1-37-9-8-31-7-5-21(36)35-25-22(16-4-6-32-13-20(16)39-25)24-34-18-11-14(2-3-19(18)38-24)15-10-17(26(27,28)29)23(30)33-12-15/h2-3,10-12,31-32H,4-9,13H2,1H3,(H2,30,33)(H,35,36)
InChIKeyRNZLSHFOUCJJDM-UHFFFAOYSA-N
MW576.67 g/mol
LogP4.90
Rot. Bonds9

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

N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155558725) has the molecular formula C26H27F3N6O2S2 and a molecular weight of 576.67 g/mol. Its IUPAC name is N-[3-[5-[6-amino-5-(trifluoromethyl)-3-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-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155558725
Molecular FormulaC26H27F3N6O2S2
Molecular Weight576.67 g/mol
Exact Mass576.16
IUPAC NameN-[3-[5-[6-amino-5-(trifluoromethyl)-3-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(-c4cnc(N)c(C(F)(F)F)c4)ccc3s1)CCNC2
InChIInChI=1S/C26H27F3N6O2S2/c1-37-9-8-31-7-5-21(36)35-25-22(16-4-6-32-13-20(16)39-25)24-34-18-11-14(2-3-19(18)38-24)15-10-17(26(27,28)29)23(30)33-12-15/h2-3,10-12,31-32H,4-9,13H2,1H3,(H2,30,33)(H,35,36)
InChIKeyRNZLSHFOUCJJDM-UHFFFAOYSA-N
XLogP4.90
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 54.90
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-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[6-amino-5-(trifluoromethyl)-3-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-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155558725) is N-[3-[5-[6-amino-5-(trifluoromethyl)-3-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-[6-amino-5-(trifluoromethyl)-3-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-[6-amino-5-(trifluoromethyl)-3-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(-c4cnc(N)c(C(F)(F)F)c4)ccc3s1)CCNC2.
What is the InChIKey of N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is RNZLSHFOUCJJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2S2/c1-37-9-8-31-7-5-21(36)35-25-22(16-4-6-32-13-20(16)39-25)24-34-18-11-14(2-3-19(18)38-24)15-10-17(26(27,28)29)23(30)33-12-15/h2-3,10-12,31-32H,4-9,13H2,1H3,(H2,30,33)(H,35,36).
What are the key properties of N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[3-[5-[6-amino-5-(trifluoromethyl)-3-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 576.67 g/mol, XLogP of 4.90, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[6-amino-5-(trifluoromethyl)-3-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 155558725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).