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

C29H28F2N6O3S — CID 59588331

IUPAC8-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
SMILESCC(C)C[C@@H](CO)NC(=O)c1c(-c2cc(F)cc(F)c2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12
InChIInChI=1S/C29H28F2N6O3S/c1-15(2)8-20(14-38)34-28(40)25-24(17-10-18(30)12-19(31)11-17)36-26-21(4-3-7-37(25)26)27(39)33-13-16-5-6-22-23(9-16)41-29(32)35-22/h3-7,9-12,15,20,38H,8,13-14H2,1-2H3,(H2,32,35)(H,33,39)(H,34,40)/t20-/m0/s1
InChIKeyCLYOWLIVLCMRPW-FQEVSTJZSA-N
MW578.65 g/mol
LogP4.54
Rot. Bonds9

About 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

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 (PubChem CID 59588331) has the molecular formula C29H28F2N6O3S and a molecular weight of 578.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID59588331
Molecular FormulaC29H28F2N6O3S
Molecular Weight578.65 g/mol
Exact Mass578.19
IUPAC Name8-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
SMILESCC(C)C[C@@H](CO)NC(=O)c1c(-c2cc(F)cc(F)c2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12
InChIInChI=1S/C29H28F2N6O3S/c1-15(2)8-20(14-38)34-28(40)25-24(17-10-18(30)12-19(31)11-17)36-26-21(4-3-7-37(25)26)27(39)33-13-16-5-6-22-23(9-16)41-29(32)35-22/h3-7,9-12,15,20,38H,8,13-14H2,1-2H3,(H2,32,35)(H,33,39)(H,34,40)/t20-/m0/s1
InChIKeyCLYOWLIVLCMRPW-FQEVSTJZSA-N
XLogP4.54
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 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]-2-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588331) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H](CO)NC(=O)c1c(-c2cc(F)cc(F)c2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12.
What is the InChIKey of 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?
The InChIKey is CLYOWLIVLCMRPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28F2N6O3S/c1-15(2)8-20(14-38)34-28(40)25-24(17-10-18(30)12-19(31)11-17)36-26-21(4-3-7-37(25)26)27(39)33-13-16-5-6-22-23(9-16)41-29(32)35-22/h3-7,9-12,15,20,38H,8,13-14H2,1-2H3,(H2,32,35)(H,33,39)(H,34,40)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 578.65 g/mol, XLogP of 4.54, 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-(3,5-difluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).