1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine

C13H20ClN3S — CID 125118001

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine
SMILESClc1ccc(CN2CCN([C@@H]3CCNC3)CC2)s1
InChIInChI=1S/C13H20ClN3S/c14-13-2-1-12(18-13)10-16-5-7-17(8-6-16)11-3-4-15-9-11/h1-2,11,15H,3-10H2/t11-/m1/s1
InChIKeyMCJDCWRUDHDDNS-LLVKDONJSA-N
MW285.84 g/mol
LogP1.88
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine

1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine (PubChem CID 125118001) has the molecular formula C13H20ClN3S and a molecular weight of 285.84 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine
PubChem CID125118001
Molecular FormulaC13H20ClN3S
Molecular Weight285.84 g/mol
Exact Mass285.11
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine
SMILESClc1ccc(CN2CCN([C@@H]3CCNC3)CC2)s1
InChIInChI=1S/C13H20ClN3S/c14-13-2-1-12(18-13)10-16-5-7-17(8-6-16)11-3-4-15-9-11/h1-2,11,15H,3-10H2/t11-/m1/s1
InChIKeyMCJDCWRUDHDDNS-LLVKDONJSA-N
XLogP1.88
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(5-chlorothiophen-2-yl)methyl]azetidin-3-yl]piperazine
CID 66202987
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 60937005
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119832696
(3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
CID 35903117
2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride
CID 24737025
2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride
CID 154901253
[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methanol
CID 51080740
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-morpholin-2-ylethanone
CID 119832752
N-[2-(5-chlorothiophen-2-yl)ethyl]pyrrolidin-3-amine
CID 106042378
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 103813296
1-[(5-chlorothiophen-2-yl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923162
1-[(5-chlorothiophen-2-yl)methyl]piperidine-4-carbonitrile
CID 48940786

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine (CID 125118001) is 1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine is Clc1ccc(CN2CCN([C@@H]3CCNC3)CC2)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine?
The InChIKey is MCJDCWRUDHDDNS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20ClN3S/c14-13-2-1-12(18-13)10-16-5-7-17(8-6-16)11-3-4-15-9-11/h1-2,11,15H,3-10H2/t11-/m1/s1.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine?
1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine has a molecular weight of 285.84 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 125118001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).