(1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

C18H32Cl2N4OS — CID 154924021

IUPAC(1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCCN(CC)CCCNC(=O)[C@]1(Cc2cscn2)C[C@@H]2CC[C@H]1N2.Cl.Cl
InChIInChI=1S/C18H30N4OS.2ClH/c1-3-22(4-2)9-5-8-19-17(23)18(11-15-12-24-13-20-15)10-14-6-7-16(18)21-14;;/h12-14,16,21H,3-11H2,1-2H3,(H,19,23);2*1H/t14-,16+,18-;;/m0../s1
InChIKeyBLWRTRAYKVPEHW-QDICLJOVSA-N
MW423.45 g/mol
LogP2.89
Rot. Bonds9

About (1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

(1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (PubChem CID 154924021) has the molecular formula C18H32Cl2N4OS and a molecular weight of 423.45 g/mol. Its IUPAC name is (1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
PubChem CID154924021
Molecular FormulaC18H32Cl2N4OS
Molecular Weight423.45 g/mol
Exact Mass422.17
IUPAC Name(1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCCN(CC)CCCNC(=O)[C@]1(Cc2cscn2)C[C@@H]2CC[C@H]1N2.Cl.Cl
InChIInChI=1S/C18H30N4OS.2ClH/c1-3-22(4-2)9-5-8-19-17(23)18(11-15-12-24-13-20-15)10-14-6-7-16(18)21-14;;/h12-14,16,21H,3-11H2,1-2H3,(H,19,23);2*1H/t14-,16+,18-;;/m0../s1
InChIKeyBLWRTRAYKVPEHW-QDICLJOVSA-N
XLogP2.89
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride 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 (1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The IUPAC name of (1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (CID 154924021) is (1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The canonical SMILES for (1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is CCN(CC)CCCNC(=O)[C@]1(Cc2cscn2)C[C@@H]2CC[C@H]1N2.Cl.Cl.
What is the InChIKey of (1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The InChIKey is BLWRTRAYKVPEHW-QDICLJOVSA-N. The full InChI is InChI=1S/C18H30N4OS.2ClH/c1-3-22(4-2)9-5-8-19-17(23)18(11-15-12-24-13-20-15)10-14-6-7-16(18)21-14;;/h12-14,16,21H,3-11H2,1-2H3,(H,19,23);2*1H/t14-,16+,18-;;/m0../s1.
What are the key properties of (1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
(1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride has a molecular weight of 423.45 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 154924021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).