N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide

C58H58N12O5S2 — CID 160620039

IUPACN-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide
SMILESC=C(CC(C)C)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12.CC(C)CC(CO)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12
InChIInChI=1S/C29H30N6O3S.C29H28N6O2S/c1-17(2)13-20(16-36)27(37)34-26-24(19-7-4-3-5-8-19)33-25-21(9-6-12-35(25)26)28(38)31-15-18-10-11-22-23(14-18)39-29(30)32-22;1-17(2)14-18(3)27(36)34-26-24(20-8-5-4-6-9-20)33-25-21(10-7-13-35(25)26)28(37)31-16-19-11-12-22-23(15-19)38-29(30)32-22/h3-12,14,17,20,36H,13,15-16H2,1-2H3,(H2,30,32)(H,31,38)(H,34,37);4-13,15,17H,3,14,16H2,1-2H3,(H2,30,32)(H,31,37)(H,34,36)
InChIKeyRGOYIMAJGJNUDE-UHFFFAOYSA-N
MW1067.31 g/mol
LogP10.38
Rot. Bonds17

About N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide

N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide (PubChem CID 160620039) has the molecular formula C58H58N12O5S2 and a molecular weight of 1067.31 g/mol. Its IUPAC name is N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide
PubChem CID160620039
Molecular FormulaC58H58N12O5S2
Molecular Weight1067.31 g/mol
Exact Mass1066.41
IUPAC NameN-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide
SMILESC=C(CC(C)C)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12.CC(C)CC(CO)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12
InChIInChI=1S/C29H30N6O3S.C29H28N6O2S/c1-17(2)13-20(16-36)27(37)34-26-24(19-7-4-3-5-8-19)33-25-21(9-6-12-35(25)26)28(38)31-15-18-10-11-22-23(14-18)39-29(30)32-22;1-17(2)14-18(3)27(36)34-26-24(20-8-5-4-6-9-20)33-25-21(10-7-13-35(25)26)28(37)31-16-19-11-12-22-23(15-19)38-29(30)32-22/h3-12,14,17,20,36H,13,15-16H2,1-2H3,(H2,30,32)(H,31,38)(H,34,37);4-13,15,17H,3,14,16H2,1-2H3,(H2,30,32)(H,31,37)(H,34,36)
InChIKeyRGOYIMAJGJNUDE-UHFFFAOYSA-N
XLogP10.38
TPSA249.05 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001067.31
LogP ≤ 510.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide with MolForge

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Related Compounds

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 25094953
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(3,5-difluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588331
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
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(3-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588595
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588641
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588675
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
N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 144794006
N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide
CID 171494062
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-methylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 25094955
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 143716853
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[1-(hydroxymethyl)cyclopentyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 25094407

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide?
The IUPAC name of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide (CID 160620039) is N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide.
What is the SMILES notation for N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide?
The canonical SMILES for N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide is C=C(CC(C)C)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12.CC(C)CC(CO)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12.
What is the InChIKey of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide?
The InChIKey is RGOYIMAJGJNUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S.C29H28N6O2S/c1-17(2)13-20(16-36)27(37)34-26-24(19-7-4-3-5-8-19)33-25-21(9-6-12-35(25)26)28(38)31-15-18-10-11-22-23(14-18)39-29(30)32-22;1-17(2)14-18(3)27(36)34-26-24(20-8-5-4-6-9-20)33-25-21(10-7-13-35(25)26)28(37)31-16-19-11-12-22-23(15-19)38-29(30)32-22/h3-12,14,17,20,36H,13,15-16H2,1-2H3,(H2,30,32)(H,31,38)(H,34,37);4-13,15,17H,3,14,16H2,1-2H3,(H2,30,32)(H,31,37)(H,34,36).
What are the key properties of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide?
N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide has a molecular weight of 1067.31 g/mol, XLogP of 10.38, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(4-methyl-2-methylidenepentanoyl)amino]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide is sourced from PubChem (CID 160620039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).