N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide

C25H22N6O3S2 — CID 25096759

IUPACN-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)N5CC[C@H](O)C5)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C25H22N6O3S2/c26-25-28-18-4-3-14(10-19(18)36-25)11-27-23(33)17-2-1-7-31-21(24(34)30-8-5-16(32)12-30)20(29-22(17)31)15-6-9-35-13-15/h1-4,6-7,9-10,13,16,32H,5,8,11-12H2,(H2,26,28)(H,27,33)/t16-/m0/s1
InChIKeyGSMGCEICAZZLGC-INIZCTEOSA-N
MW518.62 g/mol
LogP3.39
Rot. Bonds5

About N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide

N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide (PubChem CID 25096759) has the molecular formula C25H22N6O3S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide
PubChem CID25096759
Molecular FormulaC25H22N6O3S2
Molecular Weight518.62 g/mol
Exact Mass518.12
IUPAC NameN-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)N5CC[C@H](O)C5)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C25H22N6O3S2/c26-25-28-18-4-3-14(10-19(18)36-25)11-27-23(33)17-2-1-7-31-21(24(34)30-8-5-16(32)12-30)20(29-22(17)31)15-6-9-35-13-15/h1-4,6-7,9-10,13,16,32H,5,8,11-12H2,(H2,26,28)(H,27,33)/t16-/m0/s1
InChIKeyGSMGCEICAZZLGC-INIZCTEOSA-N
XLogP3.39
TPSA125.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-ethyl-3-[methyl(1,3-thiazol-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 49792095
[6-(2-Amino-1,3-benzothiazol-6-yl)imidazo[1,2-a]pyridin-3-yl]-morpholin-4-ylmethanone
CID 88979790
US11248001, Example 364
CID 154653593
US11248001, Example 312
CID 154653602
US11248001, Example 352
CID 154653719
US11248001, Example 365
CID 154653913
[4-(2-Hydroxyethyl)piperazin-1-yl]-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]methanone
CID 76312032
N-[(2,4-difluorophenyl)methyl]-3-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]imidazo[1,5-a]pyridine-1-carboxamide
CID 97361983
N-[(3,5-difluorophenyl)methyl]-3-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]imidazo[1,5-a]pyridine-1-carboxamide
CID 97361986
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]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 25095747
N-[[3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazole-5-carbonyl]-1,3-thiazolidin-2-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 44610356

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide?
The IUPAC name of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide (CID 25096759) is N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide.
What is the SMILES notation for N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide?
The canonical SMILES for N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide is Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)N5CC[C@H](O)C5)c(-c5ccsc5)nc34)cc2s1.
What is the InChIKey of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide?
The InChIKey is GSMGCEICAZZLGC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22N6O3S2/c26-25-28-18-4-3-14(10-19(18)36-25)11-27-23(33)17-2-1-7-31-21(24(34)30-8-5-16(32)12-30)20(29-22(17)31)15-6-9-35-13-15/h1-4,6-7,9-10,13,16,32H,5,8,11-12H2,(H2,26,28)(H,27,33)/t16-/m0/s1.
What are the key properties of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide?
N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide is sourced from PubChem (CID 25096759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).