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

C29H29FN6O3S — CID 59588703

IUPAC8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)c1c(-c2ccccc2F)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12
InChIInChI=1S/C29H29FN6O3S/c1-16(2)12-18(15-37)33-28(39)25-24(19-6-3-4-8-21(19)30)35-26-20(7-5-11-36(25)26)27(38)32-14-17-9-10-22-23(13-17)40-29(31)34-22/h3-11,13,16,18,37H,12,14-15H2,1-2H3,(H2,31,34)(H,32,38)(H,33,39)/t18-/m0/s1
InChIKeyCSNIXQHXRJGEND-SFHVURJKSA-N
MW560.66 g/mol
LogP4.40
Rot. Bonds9

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

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588703) has the molecular formula C29H29FN6O3S and a molecular weight of 560.66 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID59588703
Molecular FormulaC29H29FN6O3S
Molecular Weight560.66 g/mol
Exact Mass560.20
IUPAC Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)c1c(-c2ccccc2F)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12
InChIInChI=1S/C29H29FN6O3S/c1-16(2)12-18(15-37)33-28(39)25-24(19-6-3-4-8-21(19)30)35-26-20(7-5-11-36(25)26)27(38)32-14-17-9-10-22-23(13-17)40-29(31)34-22/h3-11,13,16,18,37H,12,14-15H2,1-2H3,(H2,31,34)(H,32,38)(H,33,39)/t18-/m0/s1
InChIKeyCSNIXQHXRJGEND-SFHVURJKSA-N
XLogP4.40
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018309
2-(4-fluorophenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018313
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018572
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide
CID 25142078
2-[[4-(6-Amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 134214785
US20230303553, Example 29
CID 169073870
US20230303553, Example 18
CID 169073902
Ethyl 4-{[(2-phenylimidazo[2,1-b][1,3]benzothiazol-7-yl)carbonyl]amino}piperidine-1-carboxylate
CID 3236504
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018311
2-(4-methylphenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018331
2-(4-fluorophenyl)-N~7~-(3-phenylpropyl)imidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018570
N-[(1R,2R)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 145983789

Frequently Asked Questions

What is the IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588703) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide is CC(C)C[C@@H](CO)NC(=O)c1c(-c2ccccc2F)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12.
What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is CSNIXQHXRJGEND-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29FN6O3S/c1-16(2)12-18(15-37)33-28(39)25-24(19-6-3-4-8-21(19)30)35-26-20(7-5-11-36(25)26)27(38)32-14-17-9-10-22-23(13-17)40-29(31)34-22/h3-11,13,16,18,37H,12,14-15H2,1-2H3,(H2,31,34)(H,32,38)(H,33,39)/t18-/m0/s1.
What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 560.66 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).