3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide

C21H29N5O2S — CID 124951356

IUPAC3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)CN3CCCCC3)ccc2c1N
InChIInChI=1S/C21H29N5O2S/c1-23-20(28)19-18(22)14-8-9-15(24-21(14)29-19)16-7-3-6-12-26(16)17(27)13-25-10-4-2-5-11-25/h8-9,16H,2-7,10-13,22H2,1H3,(H,23,28)/t16-/m0/s1
InChIKeyDHFVWIYSRWTZJH-INIZCTEOSA-N
MW415.56 g/mol
LogP2.78
Rot. Bonds4

About 3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 124951356) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID124951356
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)CN3CCCCC3)ccc2c1N
InChIInChI=1S/C21H29N5O2S/c1-23-20(28)19-18(22)14-8-9-15(24-21(14)29-19)16-7-3-6-12-26(16)17(27)13-25-10-4-2-5-11-25/h8-9,16H,2-7,10-13,22H2,1H3,(H,23,28)/t16-/m0/s1
InChIKeyDHFVWIYSRWTZJH-INIZCTEOSA-N
XLogP2.78
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.78
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-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 124951356) is 3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide is CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)CN3CCCCC3)ccc2c1N.
What is the InChIKey of 3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DHFVWIYSRWTZJH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-23-20(28)19-18(22)14-8-9-15(24-21(14)29-19)16-7-3-6-12-26(16)17(27)13-25-10-4-2-5-11-25/h8-9,16H,2-7,10-13,22H2,1H3,(H,23,28)/t16-/m0/s1.
What are the key properties of 3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 2.78, 4 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-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 124951356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).