3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide

C26H31N5O2S — CID 124962732

IUPAC3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)c3ccc(CN4CCCC4)cc3)ccc2c1N
InChIInChI=1S/C26H31N5O2S/c1-28-24(32)23-22(27)19-11-12-20(29-25(19)34-23)21-6-2-3-15-31(21)26(33)18-9-7-17(8-10-18)16-30-13-4-5-14-30/h7-12,21H,2-6,13-16,27H2,1H3,(H,28,32)/t21-/m1/s1
InChIKeyHKZBNGNNALIKLV-OAQYLSRUSA-N
MW477.63 g/mol
LogP4.20
Rot. Bonds5

About 3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 124962732) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID124962732
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)c3ccc(CN4CCCC4)cc3)ccc2c1N
InChIInChI=1S/C26H31N5O2S/c1-28-24(32)23-22(27)19-11-12-20(29-25(19)34-23)21-6-2-3-15-31(21)26(33)18-9-7-17(8-10-18)16-30-13-4-5-14-30/h7-12,21H,2-6,13-16,27H2,1H3,(H,28,32)/t21-/m1/s1
InChIKeyHKZBNGNNALIKLV-OAQYLSRUSA-N
XLogP4.20
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 124962732) is 3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide is CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)c3ccc(CN4CCCC4)cc3)ccc2c1N.
What is the InChIKey of 3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is HKZBNGNNALIKLV-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-28-24(32)23-22(27)19-11-12-20(29-25(19)34-23)21-6-2-3-15-31(21)26(33)18-9-7-17(8-10-18)16-30-13-4-5-14-30/h7-12,21H,2-6,13-16,27H2,1H3,(H,28,32)/t21-/m1/s1.
What are the key properties of 3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-6-[(2R)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 124962732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).