8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C30H26N6O3S2 — CID 25096261

IUPAC8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12)[C@@H](O)c1ccccc1
InChIInChI=1S/C30H26N6O3S2/c1-17(26(37)19-6-3-2-4-7-19)33-29(39)25-24(20-11-13-40-16-20)35-27-21(8-5-12-36(25)27)28(38)32-15-18-9-10-22-23(14-18)41-30(31)34-22/h2-14,16-17,26,37H,15H2,1H3,(H2,31,34)(H,32,38)(H,33,39)/t17-,26-/m1/s1
InChIKeyABKQJNQIJSVAQZ-WGDIFIGCSA-N
MW582.71 g/mol
LogP5.04
Rot. Bonds8

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 25096261) has the molecular formula C30H26N6O3S2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID25096261
Molecular FormulaC30H26N6O3S2
Molecular Weight582.71 g/mol
Exact Mass582.15
IUPAC Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12)[C@@H](O)c1ccccc1
InChIInChI=1S/C30H26N6O3S2/c1-17(26(37)19-6-3-2-4-7-19)33-29(39)25-24(20-11-13-40-16-20)35-27-21(8-5-12-36(25)27)28(38)32-15-18-9-10-22-23(14-18)41-30(31)34-22/h2-14,16-17,26,37H,15H2,1H3,(H2,31,34)(H,32,38)(H,33,39)/t17-,26-/m1/s1
InChIKeyABKQJNQIJSVAQZ-WGDIFIGCSA-N
XLogP5.04
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 25096261) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-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-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is C[C@@H](NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12)[C@@H](O)c1ccccc1.
What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is ABKQJNQIJSVAQZ-WGDIFIGCSA-N. The full InChI is InChI=1S/C30H26N6O3S2/c1-17(26(37)19-6-3-2-4-7-19)33-29(39)25-24(20-11-13-40-16-20)35-27-21(8-5-12-36(25)27)28(38)32-15-18-9-10-22-23(14-18)41-30(31)34-22/h2-14,16-17,26,37H,15H2,1H3,(H2,31,34)(H,32,38)(H,33,39)/t17-,26-/m1/s1.
What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 582.71 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 25096261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).