8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C27H27FN6O3S2 — CID 59588415

IUPAC8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-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)cc(F)cn12
InChIInChI=1S/C27H27FN6O3S2/c1-14(2)7-18(12-35)31-26(37)23-22(16-5-6-38-13-16)33-24-19(9-17(28)11-34(23)24)25(36)30-10-15-3-4-20-21(8-15)39-27(29)32-20/h3-6,8-9,11,13-14,18,35H,7,10,12H2,1-2H3,(H2,29,32)(H,30,36)(H,31,37)/t18-/m0/s1
InChIKeyIHLQGLRTBHGPQU-SFHVURJKSA-N
MW566.68 g/mol
LogP4.46
Rot. Bonds9

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588415) has the molecular formula C27H27FN6O3S2 and a molecular weight of 566.68 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-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]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID59588415
Molecular FormulaC27H27FN6O3S2
Molecular Weight566.68 g/mol
Exact Mass566.16
IUPAC Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-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)cc(F)cn12
InChIInChI=1S/C27H27FN6O3S2/c1-14(2)7-18(12-35)31-26(37)23-22(16-5-6-38-13-16)33-24-19(9-17(28)11-34(23)24)25(36)30-10-15-3-4-20-21(8-15)39-27(29)32-20/h3-6,8-9,11,13-14,18,35H,7,10,12H2,1-2H3,(H2,29,32)(H,30,36)(H,31,37)/t18-/m0/s1
InChIKeyIHLQGLRTBHGPQU-SFHVURJKSA-N
XLogP4.46
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-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]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-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]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588415) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-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]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-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]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-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)cc(F)cn12.
What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is IHLQGLRTBHGPQU-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27FN6O3S2/c1-14(2)7-18(12-35)31-26(37)23-22(16-5-6-38-13-16)33-24-19(9-17(28)11-34(23)24)25(36)30-10-15-3-4-20-21(8-15)39-27(29)32-20/h3-6,8-9,11,13-14,18,35H,7,10,12H2,1-2H3,(H2,29,32)(H,30,36)(H,31,37)/t18-/m0/s1.
What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 566.68 g/mol, XLogP of 4.46, 9 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]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).