1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone

C20H30N4O4S2 — CID 41074973

IUPAC1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1)N1CCCC1
InChIInChI=1S/C20H30N4O4S2/c25-18(22-7-1-2-8-22)16-21-10-12-23(13-11-21)20(26)17-5-3-9-24(15-17)30(27,28)19-6-4-14-29-19/h4,6,14,17H,1-3,5,7-13,15-16H2/t17-/m0/s1
InChIKeyFDYIBGQOBQZQJD-KRWDZBQOSA-N
MW454.62 g/mol
LogP0.92
Rot. Bonds5

About 1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone

1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 41074973) has the molecular formula C20H30N4O4S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID41074973
Molecular FormulaC20H30N4O4S2
Molecular Weight454.62 g/mol
Exact Mass454.17
IUPAC Name1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1)N1CCCC1
InChIInChI=1S/C20H30N4O4S2/c25-18(22-7-1-2-8-22)16-21-10-12-23(13-11-21)20(26)17-5-3-9-24(15-17)30(27,28)19-6-4-14-29-19/h4,6,14,17H,1-3,5,7-13,15-16H2/t17-/m0/s1
InChIKeyFDYIBGQOBQZQJD-KRWDZBQOSA-N
XLogP0.92
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N,N-diethyl-2-[4-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]acetamide
CID 55447148
[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 30124703
piperidin-1-yl-[1-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperidin-4-yl]methanone
CID 55428093
N-propyl-2-[4-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]acetamide
CID 55415067
[4-(thiophen-3-ylmethyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 31383525
[(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
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 55718864
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
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 92802348

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone (CID 41074973) is 1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is FDYIBGQOBQZQJD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N4O4S2/c25-18(22-7-1-2-8-22)16-21-10-12-23(13-11-21)20(26)17-5-3-9-24(15-17)30(27,28)19-6-4-14-29-19/h4,6,14,17H,1-3,5,7-13,15-16H2/t17-/m0/s1.
What are the key properties of 1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone?
1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 454.62 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 41074973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).