[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone

C23H29N3O3S2 — CID 55463965

IUPAC[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone
SMILESO=C(c1sccc1S(=O)(=O)N1CCCCC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H29N3O3S2/c27-23(22-21(11-19-30-22)31(28,29)26-13-5-2-6-14-26)25-17-15-24(16-18-25)12-7-10-20-8-3-1-4-9-20/h1,3-4,7-11,19H,2,5-6,12-18H2/b10-7+
InChIKeyQQWPKYUMEYVCEC-JXMROGBWSA-N
MW459.64 g/mol
LogP3.39
Rot. Bonds6

About [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone (PubChem CID 55463965) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone
PubChem CID55463965
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone
SMILESO=C(c1sccc1S(=O)(=O)N1CCCCC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H29N3O3S2/c27-23(22-21(11-19-30-22)31(28,29)26-13-5-2-6-14-26)25-17-15-24(16-18-25)12-7-10-20-8-3-1-4-9-20/h1,3-4,7-11,19H,2,5-6,12-18H2/b10-7+
InChIKeyQQWPKYUMEYVCEC-JXMROGBWSA-N
XLogP3.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylthiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 51143710
(4-methylpiperazin-1-yl)-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033914
2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55588563
1-(2-chlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 7510300
N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55603050
(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 28590967
1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119414812
1-[(E)-3-phenylprop-2-enyl]-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 6603683
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167660
1-(benzenesulfonyl)-4-(3-phenylprop-2-enyl)piperazine
CID 2838259
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295151

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone?
The IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone (CID 55463965) is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone?
The canonical SMILES for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone is O=C(c1sccc1S(=O)(=O)N1CCCCC1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone?
The InChIKey is QQWPKYUMEYVCEC-JXMROGBWSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c27-23(22-21(11-19-30-22)31(28,29)26-13-5-2-6-14-26)25-17-15-24(16-18-25)12-7-10-20-8-3-1-4-9-20/h1,3-4,7-11,19H,2,5-6,12-18H2/b10-7+.
What are the key properties of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone?
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone has a molecular weight of 459.64 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone is sourced from PubChem (CID 55463965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).