1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone

C19H28N2O5S2 — CID 100732905

IUPAC1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)N1CCC[C@H](N2CCCS2(=O)=O)C1
InChIInChI=1S/C19H28N2O5S2/c22-19(16-27(23,24)13-5-9-17-7-2-1-3-8-17)20-11-4-10-18(15-20)21-12-6-14-28(21,25)26/h1-3,7-8,18H,4-6,9-16H2/t18-/m0/s1
InChIKeyNTZKIZAEBWSRBM-SFHVURJKSA-N
MW428.58 g/mol
LogP1.06
Rot. Bonds7

About 1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone

1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone (PubChem CID 100732905) has the molecular formula C19H28N2O5S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
PubChem CID100732905
Molecular FormulaC19H28N2O5S2
Molecular Weight428.58 g/mol
Exact Mass428.14
IUPAC Name1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)N1CCC[C@H](N2CCCS2(=O)=O)C1
InChIInChI=1S/C19H28N2O5S2/c22-19(16-27(23,24)13-5-9-17-7-2-1-3-8-17)20-11-4-10-18(15-20)21-12-6-14-28(21,25)26/h1-3,7-8,18H,4-6,9-16H2/t18-/m0/s1
InChIKeyNTZKIZAEBWSRBM-SFHVURJKSA-N
XLogP1.06
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 119039974
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687640
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 119485534
1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
CID 55466903
1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119416707
1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119633023
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55689796
1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone
CID 55687508
(2S,3aS,7aR)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132369
(2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132368
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55917665

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The IUPAC name of 1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone (CID 100732905) is 1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone is O=C(CS(=O)(=O)CCCc1ccccc1)N1CCC[C@H](N2CCCS2(=O)=O)C1.
What is the InChIKey of 1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The InChIKey is NTZKIZAEBWSRBM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N2O5S2/c22-19(16-27(23,24)13-5-9-17-7-2-1-3-8-17)20-11-4-10-18(15-20)21-12-6-14-28(21,25)26/h1-3,7-8,18H,4-6,9-16H2/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone has a molecular weight of 428.58 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone is sourced from PubChem (CID 100732905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).