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

C27H26N6O3S2 — CID 25094407

IUPAC8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[1-(hydroxymethyl)cyclopentyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NC5(CO)CCCC5)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C27H26N6O3S2/c28-26-30-19-6-5-16(12-20(19)38-26)13-29-24(35)18-4-3-10-33-22(21(31-23(18)33)17-7-11-37-14-17)25(36)32-27(15-34)8-1-2-9-27/h3-7,10-12,14,34H,1-2,8-9,13,15H2,(H2,28,30)(H,29,35)(H,32,36)
InChIKeyHFAPBUNPMAPDDW-UHFFFAOYSA-N
MW546.68 g/mol
LogP4.22
Rot. Bonds7

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

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[1-(hydroxymethyl)cyclopentyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 25094407) has the molecular formula C27H26N6O3S2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[1-(hydroxymethyl)cyclopentyl]-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-[1-(hydroxymethyl)cyclopentyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID25094407
Molecular FormulaC27H26N6O3S2
Molecular Weight546.68 g/mol
Exact Mass546.15
IUPAC Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[1-(hydroxymethyl)cyclopentyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NC5(CO)CCCC5)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C27H26N6O3S2/c28-26-30-19-6-5-16(12-20(19)38-26)13-29-24(35)18-4-3-10-33-22(21(31-23(18)33)17-7-11-37-14-17)25(36)32-27(15-34)8-1-2-9-27/h3-7,10-12,14,34H,1-2,8-9,13,15H2,(H2,28,30)(H,29,35)(H,32,36)
InChIKeyHFAPBUNPMAPDDW-UHFFFAOYSA-N
XLogP4.22
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[1-(hydroxymethyl)cyclopentyl]-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-1,3-benzothiazol-6-yl)methyl]-3-N-[1-(hydroxymethyl)cyclopentyl]-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-[1-(hydroxymethyl)cyclopentyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 25094407) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[1-(hydroxymethyl)cyclopentyl]-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-[1-(hydroxymethyl)cyclopentyl]-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-[1-(hydroxymethyl)cyclopentyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NC5(CO)CCCC5)c(-c5ccsc5)nc34)cc2s1.
What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[1-(hydroxymethyl)cyclopentyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is HFAPBUNPMAPDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S2/c28-26-30-19-6-5-16(12-20(19)38-26)13-29-24(35)18-4-3-10-33-22(21(31-23(18)33)17-7-11-37-14-17)25(36)32-27(15-34)8-1-2-9-27/h3-7,10-12,14,34H,1-2,8-9,13,15H2,(H2,28,30)(H,29,35)(H,32,36).
What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[1-(hydroxymethyl)cyclopentyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[1-(hydroxymethyl)cyclopentyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 546.68 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[1-(hydroxymethyl)cyclopentyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 25094407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).