2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide

C29H31N7O3S — CID 88561624

IUPAC2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5cc(C(N)=O)ccc5n4)c3)sc2C1
InChIInChI=1S/C29H31N7O3S/c1-34(2)20-9-10-21-24(14-20)40-29(32-21)33-27(38)18-6-3-5-17(13-18)23-7-4-12-36(23)28(39)22-16-35-15-19(26(30)37)8-11-25(35)31-22/h3,5-6,8,11,13,15-16,20,23H,4,7,9-10,12,14H2,1-2H3,(H2,30,37)(H,32,33,38)/t20-,23+/m0/s1
InChIKeyAOPCYBMOGUOWMB-NZQKXSOJSA-N
MW557.68 g/mol
LogP3.54
Rot. Bonds6

About 2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide

2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 88561624) has the molecular formula C29H31N7O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is 2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide
PubChem CID88561624
Molecular FormulaC29H31N7O3S
Molecular Weight557.68 g/mol
Exact Mass557.22
IUPAC Name2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5cc(C(N)=O)ccc5n4)c3)sc2C1
InChIInChI=1S/C29H31N7O3S/c1-34(2)20-9-10-21-24(14-20)40-29(32-21)33-27(38)18-6-3-5-17(13-18)23-7-4-12-36(23)28(39)22-16-35-15-19(26(30)37)8-11-25(35)31-22/h3,5-6,8,11,13,15-16,20,23H,4,7,9-10,12,14H2,1-2H3,(H2,30,37)(H,32,33,38)/t20-,23+/m0/s1
InChIKeyAOPCYBMOGUOWMB-NZQKXSOJSA-N
XLogP3.54
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide?
The IUPAC name of 2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide (CID 88561624) is 2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide.
What is the SMILES notation for 2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide?
The canonical SMILES for 2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5cc(C(N)=O)ccc5n4)c3)sc2C1.
What is the InChIKey of 2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide?
The InChIKey is AOPCYBMOGUOWMB-NZQKXSOJSA-N. The full InChI is InChI=1S/C29H31N7O3S/c1-34(2)20-9-10-21-24(14-20)40-29(32-21)33-27(38)18-6-3-5-17(13-18)23-7-4-12-36(23)28(39)22-16-35-15-19(26(30)37)8-11-25(35)31-22/h3,5-6,8,11,13,15-16,20,23H,4,7,9-10,12,14H2,1-2H3,(H2,30,37)(H,32,33,38)/t20-,23+/m0/s1.
What are the key properties of 2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide?
2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 88561624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).