N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide

C21H19N3O2S — CID 87052826

IUPACN-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1C[C@@H]2C[C@H]1CN2C(=O)c1nccc2ccccc12)c1cccs1
InChIInChI=1S/C21H19N3O2S/c25-20(18-6-3-9-27-18)23-17-11-15-10-14(17)12-24(15)21(26)19-16-5-2-1-4-13(16)7-8-22-19/h1-9,14-15,17H,10-12H2,(H,23,25)/t14-,15-,17-/m0/s1
InChIKeyKCNSZOXHHLFEBC-ZOBUZTSGSA-N
MW377.47 g/mol
LogP3.33
Rot. Bonds3

About N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide

N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (PubChem CID 87052826) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
PubChem CID87052826
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC NameN-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1C[C@@H]2C[C@H]1CN2C(=O)c1nccc2ccccc12)c1cccs1
InChIInChI=1S/C21H19N3O2S/c25-20(18-6-3-9-27-18)23-17-11-15-10-14(17)12-24(15)21(26)19-16-5-2-1-4-13(16)7-8-22-19/h1-9,14-15,17H,10-12H2,(H,23,25)/t14-,15-,17-/m0/s1
InChIKeyKCNSZOXHHLFEBC-ZOBUZTSGSA-N
XLogP3.33
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (CID 87052826) is N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide is O=C(N[C@H]1C[C@@H]2C[C@H]1CN2C(=O)c1nccc2ccccc12)c1cccs1.
What is the InChIKey of N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The InChIKey is KCNSZOXHHLFEBC-ZOBUZTSGSA-N. The full InChI is InChI=1S/C21H19N3O2S/c25-20(18-6-3-9-27-18)23-17-11-15-10-14(17)12-24(15)21(26)19-16-5-2-1-4-13(16)7-8-22-19/h1-9,14-15,17H,10-12H2,(H,23,25)/t14-,15-,17-/m0/s1.
What are the key properties of N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 87052826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).