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

C27H28N6O3S2 — CID 25095220

IUPAC8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-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)cccn12
InChIInChI=1S/C27H28N6O3S2/c1-15(2)10-18(13-34)30-26(36)23-22(17-7-9-37-14-17)32-24-19(4-3-8-33(23)24)25(35)29-12-16-5-6-20-21(11-16)38-27(28)31-20/h3-9,11,14-15,18,34H,10,12-13H2,1-2H3,(H2,28,31)(H,29,35)(H,30,36)/t18-/m0/s1
InChIKeyLCBRSLHNOUNZJD-SFHVURJKSA-N
MW548.69 g/mol
LogP4.32
Rot. Bonds9

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-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]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 25095220) 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-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]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID25095220
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-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)cccn12
InChIInChI=1S/C27H28N6O3S2/c1-15(2)10-18(13-34)30-26(36)23-22(17-7-9-37-14-17)32-24-19(4-3-8-33(23)24)25(35)29-12-16-5-6-20-21(11-16)38-27(28)31-20/h3-9,11,14-15,18,34H,10,12-13H2,1-2H3,(H2,28,31)(H,29,35)(H,30,36)/t18-/m0/s1
InChIKeyLCBRSLHNOUNZJD-SFHVURJKSA-N
XLogP4.32
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
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-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]-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]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 25095220) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-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]-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]-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)cccn12.
What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is LCBRSLHNOUNZJD-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28N6O3S2/c1-15(2)10-18(13-34)30-26(36)23-22(17-7-9-37-14-17)32-24-19(4-3-8-33(23)24)25(35)29-12-16-5-6-20-21(11-16)38-27(28)31-20/h3-9,11,14-15,18,34H,10,12-13H2,1-2H3,(H2,28,31)(H,29,35)(H,30,36)/t18-/m0/s1.
What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-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]-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 548.69 g/mol, XLogP of 4.32, 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]-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 25095220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).