[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone

C17H25N3OS — CID 171916471

IUPAC[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(CCN2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C17H25N3OS/c21-17(16-2-1-11-22-16)19-8-5-18(6-9-19)7-10-20-13-14-3-4-15(20)12-14/h1-2,11,14-15H,3-10,12-13H2/t14-,15+/m0/s1
InChIKeyRVCLIQXYEMOYRA-LSDHHAIUSA-N
MW319.47 g/mol
LogP1.99
Rot. Bonds4

About [4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 171916471) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is [4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID171916471
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(CCN2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C17H25N3OS/c21-17(16-2-1-11-22-16)19-8-5-18(6-9-19)7-10-20-13-14-3-4-15(20)12-14/h1-2,11,14-15H,3-10,12-13H2/t14-,15+/m0/s1
InChIKeyRVCLIQXYEMOYRA-LSDHHAIUSA-N
XLogP1.99
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
[4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 764441
[4-(azetidin-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 66203885
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-(3-phenoxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 78809997
[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 110412017
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170
[4-(aminomethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 28706738
[4-(2-hydroxyethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 121200642
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
(4-morpholin-4-ylsulfonylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1256130
[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 90643655

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 171916471) is [4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(CCN2C[C@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of [4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is RVCLIQXYEMOYRA-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25N3OS/c21-17(16-2-1-11-22-16)19-8-5-18(6-9-19)7-10-20-13-14-3-4-15(20)12-14/h1-2,11,14-15H,3-10,12-13H2/t14-,15+/m0/s1.
What are the key properties of [4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 319.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 171916471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).