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

C28H28N6O3S2 — CID 25095221

IUPAC8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1-hydroxycyclohexyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCC5(O)CCCCC5)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C28H28N6O3S2/c29-27-32-20-7-6-17(13-21(20)39-27)14-30-25(35)19-5-4-11-34-23(22(33-24(19)34)18-8-12-38-15-18)26(36)31-16-28(37)9-2-1-3-10-28/h4-8,11-13,15,37H,1-3,9-10,14,16H2,(H2,29,32)(H,30,35)(H,31,36)
InChIKeyDBATUDAAODUXIW-UHFFFAOYSA-N
MW560.71 g/mol
LogP4.61
Rot. Bonds7

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

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1-hydroxycyclohexyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 25095221) has the molecular formula C28H28N6O3S2 and a molecular weight of 560.71 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1-hydroxycyclohexyl)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-[(1-hydroxycyclohexyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID25095221
Molecular FormulaC28H28N6O3S2
Molecular Weight560.71 g/mol
Exact Mass560.17
IUPAC Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1-hydroxycyclohexyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCC5(O)CCCCC5)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C28H28N6O3S2/c29-27-32-20-7-6-17(13-21(20)39-27)14-30-25(35)19-5-4-11-34-23(22(33-24(19)34)18-8-12-38-15-18)26(36)31-16-28(37)9-2-1-3-10-28/h4-8,11-13,15,37H,1-3,9-10,14,16H2,(H2,29,32)(H,30,35)(H,31,36)
InChIKeyDBATUDAAODUXIW-UHFFFAOYSA-N
XLogP4.61
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1-hydroxycyclohexyl)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-[(1-hydroxycyclohexyl)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-[(1-hydroxycyclohexyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 25095221) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1-hydroxycyclohexyl)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-[(1-hydroxycyclohexyl)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-[(1-hydroxycyclohexyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCC5(O)CCCCC5)c(-c5ccsc5)nc34)cc2s1.
What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1-hydroxycyclohexyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is DBATUDAAODUXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S2/c29-27-32-20-7-6-17(13-21(20)39-27)14-30-25(35)19-5-4-11-34-23(22(33-24(19)34)18-8-12-38-15-18)26(36)31-16-28(37)9-2-1-3-10-28/h4-8,11-13,15,37H,1-3,9-10,14,16H2,(H2,29,32)(H,30,35)(H,31,36).
What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1-hydroxycyclohexyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(1-hydroxycyclohexyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 560.71 g/mol, XLogP of 4.61, 7 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-[(1-hydroxycyclohexyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 25095221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).