N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide

C25H29N3O2S — CID 25057680

IUPACN-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCC1(C)Cc2cccc(CN3CCC(CNC(=O)c4cc5cccnc5s4)CC3)c2O1
InChIInChI=1S/C25H29N3O2S/c1-25(2)14-19-5-3-6-20(22(19)30-25)16-28-11-8-17(9-12-28)15-27-23(29)21-13-18-7-4-10-26-24(18)31-21/h3-7,10,13,17H,8-9,11-12,14-16H2,1-2H3,(H,27,29)
InChIKeyKZRLHYMDTMFVBU-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.65
Rot. Bonds5

About N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide

N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 25057680) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID25057680
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCC1(C)Cc2cccc(CN3CCC(CNC(=O)c4cc5cccnc5s4)CC3)c2O1
InChIInChI=1S/C25H29N3O2S/c1-25(2)14-19-5-3-6-20(22(19)30-25)16-28-11-8-17(9-12-28)15-27-23(29)21-13-18-7-4-10-26-24(18)31-21/h3-7,10,13,17H,8-9,11-12,14-16H2,1-2H3,(H,27,29)
InChIKeyKZRLHYMDTMFVBU-UHFFFAOYSA-N
XLogP4.65
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide (CID 25057680) is N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide is CC1(C)Cc2cccc(CN3CCC(CNC(=O)c4cc5cccnc5s4)CC3)c2O1.
What is the InChIKey of N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is KZRLHYMDTMFVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-25(2)14-19-5-3-6-20(22(19)30-25)16-28-11-8-17(9-12-28)15-27-23(29)21-13-18-7-4-10-26-24(18)31-21/h3-7,10,13,17H,8-9,11-12,14-16H2,1-2H3,(H,27,29).
What are the key properties of N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide?
N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 25057680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).