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

C33H32N6O3S2 — CID 25094681

IUPAC8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-6-phenyl-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(-c3ccccc3)cn12
InChIInChI=1S/C33H32N6O3S2/c1-19(2)12-24(17-40)36-32(42)29-28(22-10-11-43-18-22)38-30-25(14-23(16-39(29)30)21-6-4-3-5-7-21)31(41)35-15-20-8-9-26-27(13-20)44-33(34)37-26/h3-11,13-14,16,18-19,24,40H,12,15,17H2,1-2H3,(H2,34,37)(H,35,41)(H,36,42)/t24-/m0/s1
InChIKeyAIIHLWKSAZJQRB-DEOSSOPVSA-N
MW624.79 g/mol
LogP5.99
Rot. Bonds10

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-6-phenyl-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]-6-phenyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 25094681) has the molecular formula C33H32N6O3S2 and a molecular weight of 624.79 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]-6-phenyl-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]-6-phenyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID25094681
Molecular FormulaC33H32N6O3S2
Molecular Weight624.79 g/mol
Exact Mass624.20
IUPAC Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-6-phenyl-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(-c3ccccc3)cn12
InChIInChI=1S/C33H32N6O3S2/c1-19(2)12-24(17-40)36-32(42)29-28(22-10-11-43-18-22)38-30-25(14-23(16-39(29)30)21-6-4-3-5-7-21)31(41)35-15-20-8-9-26-27(13-20)44-33(34)37-26/h3-11,13-14,16,18-19,24,40H,12,15,17H2,1-2H3,(H2,34,37)(H,35,41)(H,36,42)/t24-/m0/s1
InChIKeyAIIHLWKSAZJQRB-DEOSSOPVSA-N
XLogP5.99
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 55.99
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]-6-phenyl-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]-6-phenyl-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]-6-phenyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 25094681) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-6-phenyl-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]-6-phenyl-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]-6-phenyl-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(-c3ccccc3)cn12.
What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-6-phenyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is AIIHLWKSAZJQRB-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H32N6O3S2/c1-19(2)12-24(17-40)36-32(42)29-28(22-10-11-43-18-22)38-30-25(14-23(16-39(29)30)21-6-4-3-5-7-21)31(41)35-15-20-8-9-26-27(13-20)44-33(34)37-26/h3-11,13-14,16,18-19,24,40H,12,15,17H2,1-2H3,(H2,34,37)(H,35,41)(H,36,42)/t24-/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]-6-phenyl-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]-6-phenyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 624.79 g/mol, XLogP of 5.99, 10 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]-6-phenyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 25094681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).