8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C49H45N11O6S4 — CID 159389771

IUPAC8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCOC[C@H](CC(C)C)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12.Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C28H30N6O3S2.C21H15N5O3S2/c1-16(2)11-19(14-37-3)31-27(36)24-23(18-8-10-38-15-18)33-25-20(5-4-9-34(24)25)26(35)30-13-17-6-7-21-22(12-17)39-28(29)32-21;22-21-24-14-4-3-11(8-15(14)31-21)9-23-19(27)13-2-1-6-26-17(20(28)29)16(25-18(13)26)12-5-7-30-10-12/h4-10,12,15-16,19H,11,13-14H2,1-3H3,(H2,29,32)(H,30,35)(H,31,36);1-8,10H,9H2,(H2,22,24)(H,23,27)(H,28,29)/t19-;/m0./s1
InChIKeyLLYRJEKSJGIAHM-FYZYNONXSA-N
MW1012.24 g/mol
LogP8.86
Rot. Bonds15

About 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 159389771) has the molecular formula C49H45N11O6S4 and a molecular weight of 1012.24 g/mol. Its IUPAC name is 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID159389771
Molecular FormulaC49H45N11O6S4
Molecular Weight1012.24 g/mol
Exact Mass1011.24
IUPAC Name8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCOC[C@H](CC(C)C)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12.Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C28H30N6O3S2.C21H15N5O3S2/c1-16(2)11-19(14-37-3)31-27(36)24-23(18-8-10-38-15-18)33-25-20(5-4-9-34(24)25)26(35)30-13-17-6-7-21-22(12-17)39-28(29)32-21;22-21-24-14-4-3-11(8-15(14)31-21)9-23-19(27)13-2-1-6-26-17(20(28)29)16(25-18(13)26)12-5-7-30-10-12/h4-10,12,15-16,19H,11,13-14H2,1-3H3,(H2,29,32)(H,30,35)(H,31,36);1-8,10H,9H2,(H2,22,24)(H,23,27)(H,28,29)/t19-;/m0./s1
InChIKeyLLYRJEKSJGIAHM-FYZYNONXSA-N
XLogP8.86
TPSA246.25 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001012.24
LogP ≤ 58.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-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-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 159389771) is 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is COC[C@H](CC(C)C)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12.Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2s1.
What is the InChIKey of 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is LLYRJEKSJGIAHM-FYZYNONXSA-N. The full InChI is InChI=1S/C28H30N6O3S2.C21H15N5O3S2/c1-16(2)11-19(14-37-3)31-27(36)24-23(18-8-10-38-15-18)33-25-20(5-4-9-34(24)25)26(35)30-13-17-6-7-21-22(12-17)39-28(29)32-21;22-21-24-14-4-3-11(8-15(14)31-21)9-23-19(27)13-2-1-6-26-17(20(28)29)16(25-18(13)26)12-5-7-30-10-12/h4-10,12,15-16,19H,11,13-14H2,1-3H3,(H2,29,32)(H,30,35)(H,31,36);1-8,10H,9H2,(H2,22,24)(H,23,27)(H,28,29)/t19-;/m0./s1.
What are the key properties of 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 1012.24 g/mol, XLogP of 8.86, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 159389771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).