N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide

C20H24N4O2S — CID 90874729

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide
SMILESCN1CCN(c2csc3ccc(C(=O)N[C@@H]4C[C@H]5CC[C@@H]4N5)cc23)C(=O)C1
InChIInChI=1S/C20H24N4O2S/c1-23-6-7-24(19(25)10-23)17-11-27-18-5-2-12(8-14(17)18)20(26)22-16-9-13-3-4-15(16)21-13/h2,5,8,11,13,15-16,21H,3-4,6-7,9-10H2,1H3,(H,22,26)/t13-,15+,16-/m1/s1
InChIKeyZXPCIBVDVIVCCN-VNQPRFMTSA-N
MW384.51 g/mol
LogP1.80
Rot. Bonds3

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide (PubChem CID 90874729) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide
PubChem CID90874729
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide
SMILESCN1CCN(c2csc3ccc(C(=O)N[C@@H]4C[C@H]5CC[C@@H]4N5)cc23)C(=O)C1
InChIInChI=1S/C20H24N4O2S/c1-23-6-7-24(19(25)10-23)17-11-27-18-5-2-12(8-14(17)18)20(26)22-16-9-13-3-4-15(16)21-13/h2,5,8,11,13,15-16,21H,3-4,6-7,9-10H2,1H3,(H,22,26)/t13-,15+,16-/m1/s1
InChIKeyZXPCIBVDVIVCCN-VNQPRFMTSA-N
XLogP1.80
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide with MolForge

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Related Compounds

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(3-oxothiomorpholin-4-yl)-1-benzothiophene-5-carboxamide
CID 90746856
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(2-oxopiperidin-1-yl)-1-benzothiophene-6-carboxamide
CID 90880019
2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-3-carboxylate
CID 91492705
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide
CID 90872241
3-amino-N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxybenzamide
CID 59059436
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-ethenyl-1-benzothiophene-6-carboxamide
CID 10266720
N-(7-azabicyclo[2.2.1]heptan-2-yl)-8-methoxynaphthalene-2-carboxamide
CID 22243407
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2H-indazole-5-carboxamide
CID 10084500
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide
CID 91253874
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2,1-benzothiazole-5-carboxamide
CID 91359908
3-acetyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-5-carboxamide
CID 90841268
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-iodo-1-benzofuran-5-carboxamide
CID 90847887

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide (CID 90874729) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide is CN1CCN(c2csc3ccc(C(=O)N[C@@H]4C[C@H]5CC[C@@H]4N5)cc23)C(=O)C1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide?
The InChIKey is ZXPCIBVDVIVCCN-VNQPRFMTSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-23-6-7-24(19(25)10-23)17-11-27-18-5-2-12(8-14(17)18)20(26)22-16-9-13-3-4-15(16)21-13/h2,5,8,11,13,15-16,21H,3-4,6-7,9-10H2,1H3,(H,22,26)/t13-,15+,16-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-2-oxopiperazin-1-yl)-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 90874729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).