8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C31H30N6O3S2 — CID 70298684

IUPAC8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC1C=c2nc(N)sc2=CC1CNC(=O)c1cccn2c(C(=O)N[C@H](C)[C@@H](O)c3ccccc3)c(-c3ccsc3)nc12
InChIInChI=1S/C31H30N6O3S2/c1-17-13-23-24(42-31(32)35-23)14-21(17)15-33-29(39)22-9-6-11-37-26(25(36-28(22)37)20-10-12-41-16-20)30(40)34-18(2)27(38)19-7-4-3-5-8-19/h3-14,16-18,21,27,38H,15H2,1-2H3,(H2,32,35)(H,33,39)(H,34,40)/t17?,18-,21?,27-/m1/s1
InChIKeyNEZDDGXTXXLCDQ-OWKOILTFSA-N
MW598.75 g/mol
LogP3.21
Rot. Bonds8

About 8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 70298684) has the molecular formula C31H30N6O3S2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID70298684
Molecular FormulaC31H30N6O3S2
Molecular Weight598.75 g/mol
Exact Mass598.18
IUPAC Name8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC1C=c2nc(N)sc2=CC1CNC(=O)c1cccn2c(C(=O)N[C@H](C)[C@@H](O)c3ccccc3)c(-c3ccsc3)nc12
InChIInChI=1S/C31H30N6O3S2/c1-17-13-23-24(42-31(32)35-23)14-21(17)15-33-29(39)22-9-6-11-37-26(25(36-28(22)37)20-10-12-41-16-20)30(40)34-18(2)27(38)19-7-4-3-5-8-19/h3-14,16-18,21,27,38H,15H2,1-2H3,(H2,32,35)(H,33,39)(H,34,40)/t17?,18-,21?,27-/m1/s1
InChIKeyNEZDDGXTXXLCDQ-OWKOILTFSA-N
XLogP3.21
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.75
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-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-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 70298684) is 8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CC1C=c2nc(N)sc2=CC1CNC(=O)c1cccn2c(C(=O)N[C@H](C)[C@@H](O)c3ccccc3)c(-c3ccsc3)nc12.
What is the InChIKey of 8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is NEZDDGXTXXLCDQ-OWKOILTFSA-N. The full InChI is InChI=1S/C31H30N6O3S2/c1-17-13-23-24(42-31(32)35-23)14-21(17)15-33-29(39)22-9-6-11-37-26(25(36-28(22)37)20-10-12-41-16-20)30(40)34-18(2)27(38)19-7-4-3-5-8-19/h3-14,16-18,21,27,38H,15H2,1-2H3,(H2,32,35)(H,33,39)(H,34,40)/t17?,18-,21?,27-/m1/s1.
What are the key properties of 8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 598.75 g/mol, XLogP of 3.21, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(2-amino-5-methyl-5,6-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 70298684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).