8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C29H29N7O4S2 — CID 25096005

IUPAC8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)N[C@@H]5COC[C@H]5N5CCOCC5)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C29H29N7O4S2/c30-29-33-20-4-3-17(12-23(20)42-29)13-31-27(37)19-2-1-6-36-25(24(34-26(19)36)18-5-11-41-16-18)28(38)32-21-14-40-15-22(21)35-7-9-39-10-8-35/h1-6,11-12,16,21-22H,7-10,13-15H2,(H2,30,33)(H,31,37)(H,32,38)/t21-,22-/m1/s1
InChIKeyFMZYLMDDUSEDPL-FGZHOGPDSA-N
MW603.73 g/mol
LogP3.01
Rot. Bonds7

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 25096005) has the molecular formula C29H29N7O4S2 and a molecular weight of 603.73 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-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-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID25096005
Molecular FormulaC29H29N7O4S2
Molecular Weight603.73 g/mol
Exact Mass603.17
IUPAC Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESNc1nc2ccc(CNC(=O)c3cccn4c(C(=O)N[C@@H]5COC[C@H]5N5CCOCC5)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C29H29N7O4S2/c30-29-33-20-4-3-17(12-23(20)42-29)13-31-27(37)19-2-1-6-36-25(24(34-26(19)36)18-5-11-41-16-18)28(38)32-21-14-40-15-22(21)35-7-9-39-10-8-35/h1-6,11-12,16,21-22H,7-10,13-15H2,(H2,30,33)(H,31,37)(H,32,38)/t21-,22-/m1/s1
InChIKeyFMZYLMDDUSEDPL-FGZHOGPDSA-N
XLogP3.01
TPSA136.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-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-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-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-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 25096005) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-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-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-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-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)N[C@@H]5COC[C@H]5N5CCOCC5)c(-c5ccsc5)nc34)cc2s1.
What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is FMZYLMDDUSEDPL-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H29N7O4S2/c30-29-33-20-4-3-17(12-23(20)42-29)13-31-27(37)19-2-1-6-36-25(24(34-26(19)36)18-5-11-41-16-18)28(38)32-21-14-40-15-22(21)35-7-9-39-10-8-35/h1-6,11-12,16,21-22H,7-10,13-15H2,(H2,30,33)(H,31,37)(H,32,38)/t21-,22-/m1/s1.
What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 603.73 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 25096005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).