8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C28H20F2N6O2S2 — CID 59588450

IUPAC8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCc5cc(F)ccc5F)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C28H20F2N6O2S2/c29-18-4-5-20(30)17(11-18)13-33-27(38)24-23(16-7-9-39-14-16)35-25-19(2-1-8-36(24)25)26(37)32-12-15-3-6-21-22(10-15)40-28(31)34-21/h1-11,14H,12-13H2,(H2,31,34)(H,32,37)(H,33,38)
InChIKeyRTSRHWUSOPVIQM-UHFFFAOYSA-N
MW574.64 g/mol
LogP5.39
Rot. Bonds7

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588450) has the molecular formula C28H20F2N6O2S2 and a molecular weight of 574.64 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID59588450
Molecular FormulaC28H20F2N6O2S2
Molecular Weight574.64 g/mol
Exact Mass574.11
IUPAC Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCc5cc(F)ccc5F)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C28H20F2N6O2S2/c29-18-4-5-20(30)17(11-18)13-33-27(38)24-23(16-7-9-39-14-16)35-25-19(2-1-8-36(24)25)26(37)32-12-15-3-6-21-22(10-15)40-28(31)34-21/h1-11,14H,12-13H2,(H2,31,34)(H,32,37)(H,33,38)
InChIKeyRTSRHWUSOPVIQM-UHFFFAOYSA-N
XLogP5.39
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588450) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCc5cc(F)ccc5F)c(-c5ccsc5)nc34)cc2s1.
What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is RTSRHWUSOPVIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O2S2/c29-18-4-5-20(30)17(11-18)13-33-27(38)24-23(16-7-9-39-14-16)35-25-19(2-1-8-36(24)25)26(37)32-12-15-3-6-21-22(10-15)40-28(31)34-21/h1-11,14H,12-13H2,(H2,31,34)(H,32,37)(H,33,38).
What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 574.64 g/mol, XLogP of 5.39, 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-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).