[4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone

C19H25N3O3S3 — CID 31383525

IUPAC[4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C19H25N3O3S3/c23-19(21-9-7-20(8-10-21)13-16-5-12-26-15-16)17-3-1-6-22(14-17)28(24,25)18-4-2-11-27-18/h2,4-5,11-12,15,17H,1,3,6-10,13-14H2/t17-/m0/s1
InChIKeyJIDKQQYHDZWKCN-KRWDZBQOSA-N
MW439.63 g/mol
LogP2.55
Rot. Bonds5

About [4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone

[4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone (PubChem CID 31383525) has the molecular formula C19H25N3O3S3 and a molecular weight of 439.63 g/mol. Its IUPAC name is [4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
PubChem CID31383525
Molecular FormulaC19H25N3O3S3
Molecular Weight439.63 g/mol
Exact Mass439.11
IUPAC Name[4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C19H25N3O3S3/c23-19(21-9-7-20(8-10-21)13-16-5-12-26-15-16)17-3-1-6-22(14-17)28(24,25)18-4-2-11-27-18/h2,4-5,11-12,15,17H,1,3,6-10,13-14H2/t17-/m0/s1
InChIKeyJIDKQQYHDZWKCN-KRWDZBQOSA-N
XLogP2.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone with MolForge

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Related Compounds

[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 30124703
1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 41074973
piperidin-1-yl-[1-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperidin-4-yl]methanone
CID 55428093
N,N-diethyl-2-[4-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]acetamide
CID 55447148
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 55718864
[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 47030913
N-propyl-2-[4-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]acetamide
CID 55415067
[(3S)-3-methylpiperidin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 51607049
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 43886524
ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 31943086
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
[4-(3-chlorophenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 15989414

Frequently Asked Questions

What is the IUPAC name of [4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone (CID 31383525) is [4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone is O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of [4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
The InChIKey is JIDKQQYHDZWKCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O3S3/c23-19(21-9-7-20(8-10-21)13-16-5-12-26-15-16)17-3-1-6-22(14-17)28(24,25)18-4-2-11-27-18/h2,4-5,11-12,15,17H,1,3,6-10,13-14H2/t17-/m0/s1.
What are the key properties of [4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
[4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone has a molecular weight of 439.63 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 31383525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).