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

C31H33N7O4S — CID 88561479

IUPAC2-[(2R)-2-[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESNC(=O)c1ccc2nc(C(=O)N3CCC[C@@H]3c3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)cn2c1
InChIInChI=1S/C31H33N7O4S/c32-28(39)21-6-9-27-33-24(18-37(27)17-21)30(41)38-10-2-5-25(38)19-3-1-4-20(15-19)29(40)35-31-34-23-8-7-22(16-26(23)43-31)36-11-13-42-14-12-36/h1,3-4,6,9,15,17-18,22,25H,2,5,7-8,10-14,16H2,(H2,32,39)(H,34,35,40)/t22-,25+/m0/s1
InChIKeyCKEXZMBJWAXMNT-WIOPSUGQSA-N
MW599.72 g/mol
LogP3.31
Rot. Bonds6

About 2-[(2R)-2-[3-[[(6S)-6-morpholin-4-yl-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-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 88561479) has the molecular formula C31H33N7O4S and a molecular weight of 599.72 g/mol. Its IUPAC name is 2-[(2R)-2-[3-[[(6S)-6-morpholin-4-yl-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-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide
PubChem CID88561479
Molecular FormulaC31H33N7O4S
Molecular Weight599.72 g/mol
Exact Mass599.23
IUPAC Name2-[(2R)-2-[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESNC(=O)c1ccc2nc(C(=O)N3CCC[C@@H]3c3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)cn2c1
InChIInChI=1S/C31H33N7O4S/c32-28(39)21-6-9-27-33-24(18-37(27)17-21)30(41)38-10-2-5-25(38)19-3-1-4-20(15-19)29(40)35-31-34-23-8-7-22(16-26(23)43-31)36-11-13-42-14-12-36/h1,3-4,6,9,15,17-18,22,25H,2,5,7-8,10-14,16H2,(H2,32,39)(H,34,35,40)/t22-,25+/m0/s1
InChIKeyCKEXZMBJWAXMNT-WIOPSUGQSA-N
XLogP3.31
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.72
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(2R)-2-[3-[[(6S)-6-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide (CID 88561479) is 2-[(2R)-2-[3-[[(6S)-6-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carboxamide is NC(=O)c1ccc2nc(C(=O)N3CCC[C@@H]3c3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)cn2c1.
What is the InChIKey of 2-[(2R)-2-[3-[[(6S)-6-morpholin-4-yl-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 CKEXZMBJWAXMNT-WIOPSUGQSA-N. The full InChI is InChI=1S/C31H33N7O4S/c32-28(39)21-6-9-27-33-24(18-37(27)17-21)30(41)38-10-2-5-25(38)19-3-1-4-20(15-19)29(40)35-31-34-23-8-7-22(16-26(23)43-31)36-11-13-42-14-12-36/h1,3-4,6,9,15,17-18,22,25H,2,5,7-8,10-14,16H2,(H2,32,39)(H,34,35,40)/t22-,25+/m0/s1.
What are the key properties of 2-[(2R)-2-[3-[[(6S)-6-morpholin-4-yl-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-morpholin-4-yl-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 599.72 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[3-[[(6S)-6-morpholin-4-yl-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 88561479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).