[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone

C15H22ClN3OS — CID 103813296

IUPAC[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
SMILESO=C([C@@H]1CCCCN1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C15H22ClN3OS/c16-14-5-4-12(21-14)11-18-7-9-19(10-8-18)15(20)13-3-1-2-6-17-13/h4-5,13,17H,1-3,6-11H2/t13-/m0/s1
InChIKeyBXPPXBNGJTZDKO-ZDUSSCGKSA-N
MW327.88 g/mol
LogP2.19
Rot. Bonds3

About [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone (PubChem CID 103813296) has the molecular formula C15H22ClN3OS and a molecular weight of 327.88 g/mol. Its IUPAC name is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
PubChem CID103813296
Molecular FormulaC15H22ClN3OS
Molecular Weight327.88 g/mol
Exact Mass327.12
IUPAC Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
SMILESO=C([C@@H]1CCCCN1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C15H22ClN3OS/c16-14-5-4-12(21-14)11-18-7-9-19(10-8-18)15(20)13-3-1-2-6-17-13/h4-5,13,17H,1-3,6-11H2/t13-/m0/s1
InChIKeyBXPPXBNGJTZDKO-ZDUSSCGKSA-N
XLogP2.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone with MolForge

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Related Compounds

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 60936897
piperidin-2-yl-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60937029
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 60937005
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838937
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119832768
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119832696
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
CID 119838880
[(2R)-pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 104900969
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119838980
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 51241085
(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 119399417
[(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119901139

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone?
The IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone (CID 103813296) is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone.
What is the SMILES notation for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone?
The canonical SMILES for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone is O=C([C@@H]1CCCCN1)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone?
The InChIKey is BXPPXBNGJTZDKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22ClN3OS/c16-14-5-4-12(21-14)11-18-7-9-19(10-8-18)15(20)13-3-1-2-6-17-13/h4-5,13,17H,1-3,6-11H2/t13-/m0/s1.
What are the key properties of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone?
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone has a molecular weight of 327.88 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone is sourced from PubChem (CID 103813296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).