8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C28H23FN6O2S2 — CID 70298791

IUPAC8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESNC1=NC2CC=C(CNC(=O)c3cccn4c(C(=O)NCc5ccccc5F)c(-c5ccsc5)nc34)C=C2S1
InChIInChI=1S/C28H23FN6O2S2/c29-20-6-2-1-4-17(20)14-32-27(37)24-23(18-9-11-38-15-18)34-25-19(5-3-10-35(24)25)26(36)31-13-16-7-8-21-22(12-16)39-28(30)33-21/h1-7,9-12,15,21H,8,13-14H2,(H2,30,33)(H,31,36)(H,32,37)
InChIKeyPRGVBMXEWDMSIJ-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.51
Rot. Bonds7

About 8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 70298791) has the molecular formula C28H23FN6O2S2 and a molecular weight of 558.66 g/mol. Its IUPAC name is 8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID70298791
Molecular FormulaC28H23FN6O2S2
Molecular Weight558.66 g/mol
Exact Mass558.13
IUPAC Name8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESNC1=NC2CC=C(CNC(=O)c3cccn4c(C(=O)NCc5ccccc5F)c(-c5ccsc5)nc34)C=C2S1
InChIInChI=1S/C28H23FN6O2S2/c29-20-6-2-1-4-17(20)14-32-27(37)24-23(18-9-11-38-15-18)34-25-19(5-3-10-35(24)25)26(36)31-13-16-7-8-21-22(12-16)39-28(30)33-21/h1-7,9-12,15,21H,8,13-14H2,(H2,30,33)(H,31,36)(H,32,37)
InChIKeyPRGVBMXEWDMSIJ-UHFFFAOYSA-N
XLogP4.51
TPSA113.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide 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 8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 70298791) is 8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is NC1=NC2CC=C(CNC(=O)c3cccn4c(C(=O)NCc5ccccc5F)c(-c5ccsc5)nc34)C=C2S1.
What is the InChIKey of 8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is PRGVBMXEWDMSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O2S2/c29-20-6-2-1-4-17(20)14-32-27(37)24-23(18-9-11-38-15-18)34-25-19(5-3-10-35(24)25)26(36)31-13-16-7-8-21-22(12-16)39-28(30)33-21/h1-7,9-12,15,21H,8,13-14H2,(H2,30,33)(H,31,36)(H,32,37).
What are the key properties of 8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 558.66 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 70298791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).