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

C27H28N6O3S2 — CID 25095222

IUPAC8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12
InChIInChI=1S/C27H28N6O3S2/c1-27(2,3)20(13-34)31-25(36)22-21(16-8-10-37-14-16)32-23-17(5-4-9-33(22)23)24(35)29-12-15-6-7-18-19(11-15)38-26(28)30-18/h4-11,14,20,34H,12-13H2,1-3H3,(H2,28,30)(H,29,35)(H,31,36)/t20-/m1/s1
InChIKeyXUGKLPBPUUUVPV-HXUWFJFHSA-N
MW548.69 g/mol
LogP4.32
Rot. Bonds7

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-3,3-dimethylbutan-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-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 25095222) has the molecular formula C27H28N6O3S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-3,3-dimethylbutan-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-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID25095222
Molecular FormulaC27H28N6O3S2
Molecular Weight548.69 g/mol
Exact Mass548.17
IUPAC Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12
InChIInChI=1S/C27H28N6O3S2/c1-27(2,3)20(13-34)31-25(36)22-21(16-8-10-37-14-16)32-23-17(5-4-9-33(22)23)24(35)29-12-15-6-7-18-19(11-15)38-26(28)30-18/h4-11,14,20,34H,12-13H2,1-3H3,(H2,28,30)(H,29,35)(H,31,36)/t20-/m1/s1
InChIKeyXUGKLPBPUUUVPV-HXUWFJFHSA-N
XLogP4.32
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-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-[(2S)-1-hydroxy-3,3-dimethylbutan-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-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 25095222) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-3,3-dimethylbutan-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-[(2S)-1-hydroxy-3,3-dimethylbutan-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-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CC(C)(C)[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12.
What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is XUGKLPBPUUUVPV-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28N6O3S2/c1-27(2,3)20(13-34)31-25(36)22-21(16-8-10-37-14-16)32-23-17(5-4-9-33(22)23)24(35)29-12-15-6-7-18-19(11-15)38-26(28)30-18/h4-11,14,20,34H,12-13H2,1-3H3,(H2,28,30)(H,29,35)(H,31,36)/t20-/m1/s1.
What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-3,3-dimethylbutan-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-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 548.69 g/mol, XLogP of 4.32, 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-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 25095222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).