8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C28H21FN6O2S2 — CID 59588702

IUPAC8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCc5cccc(F)c5)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C28H21FN6O2S2/c29-19-4-1-3-16(11-19)13-32-27(37)24-23(18-8-10-38-15-18)34-25-20(5-2-9-35(24)25)26(36)31-14-17-6-7-21-22(12-17)39-28(30)33-21/h1-12,15H,13-14H2,(H2,30,33)(H,31,36)(H,32,37)
InChIKeyOJBOBYUOUNTADM-UHFFFAOYSA-N
MW556.65 g/mol
LogP5.25
Rot. Bonds7

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588702) has the molecular formula C28H21FN6O2S2 and a molecular weight of 556.65 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID59588702
Molecular FormulaC28H21FN6O2S2
Molecular Weight556.65 g/mol
Exact Mass556.12
IUPAC Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCc5cccc(F)c5)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C28H21FN6O2S2/c29-19-4-1-3-16(11-19)13-32-27(37)24-23(18-8-10-38-15-18)34-25-20(5-2-9-35(24)25)26(36)31-14-17-6-7-21-22(12-17)39-28(30)33-21/h1-12,15H,13-14H2,(H2,30,33)(H,31,36)(H,32,37)
InChIKeyOJBOBYUOUNTADM-UHFFFAOYSA-N
XLogP5.25
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide with MolForge

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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
[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
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
(S)-N-(2-((4-fluorobenzyl)(methyl)amino)-2-oxo-1-phenylethyl)-6-(2-(imidazo[2,1-b]thiazol-6-yl)benzamido)benzo[d]thiazole-2-carboxamide
CID 25141953
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
(S)-N-(2-((4-fluorobenzyl)(methyl)amino)-2-oxo-1-phenylethyl)-6-(2-(3-methylimidazo[2,1-b]thiazol-6-yl)benzamido)benzo[d]thiazole-2-carboxamide
CID 25142357
2-[[4-(6-Amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 134214785
US20230303553, Example 23
CID 169073861
US20230303553, Example 29
CID 169073870
US20230303553, Example 47
CID 169073897
US20230303553, Example 18
CID 169073902

Frequently Asked Questions

What is the IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588702) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCc5cccc(F)c5)c(-c5ccsc5)nc34)cc2s1.
What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is OJBOBYUOUNTADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O2S2/c29-19-4-1-3-16(11-19)13-32-27(37)24-23(18-8-10-38-15-18)34-25-20(5-2-9-35(24)25)26(36)31-14-17-6-7-21-22(12-17)39-28(30)33-21/h1-12,15H,13-14H2,(H2,30,33)(H,31,36)(H,32,37).
What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 556.65 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 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]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).