(3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one

C23H28N2O4S — CID 124994300

IUPAC(3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
SMILESCN1CCN(C(=O)COC[C@H]2CCCO2)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C23H28N2O4S/c1-24-10-11-25(22(26)16-28-15-19-4-2-12-29-19)20(23(24)27)14-17-6-8-18(9-7-17)21-5-3-13-30-21/h3,5-9,13,19-20H,2,4,10-12,14-16H2,1H3/t19-,20+/m1/s1
InChIKeyQDUJTRSYHIVWIV-UXHICEINSA-N
MW428.55 g/mol
LogP2.82
Rot. Bonds7

About (3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one

(3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one (PubChem CID 124994300) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
PubChem CID124994300
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
SMILESCN1CCN(C(=O)COC[C@H]2CCCO2)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C23H28N2O4S/c1-24-10-11-25(22(26)16-28-15-19-4-2-12-29-19)20(23(24)27)14-17-6-8-18(9-7-17)21-5-3-13-30-21/h3,5-9,13,19-20H,2,4,10-12,14-16H2,1H3/t19-,20+/m1/s1
InChIKeyQDUJTRSYHIVWIV-UXHICEINSA-N
XLogP2.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 125021446
(3R)-3-[[4-(3-methoxyphenyl)phenyl]methyl]-1-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-2-one
CID 124949207
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608405
1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230007
(3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124971646
1-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 99615375
N-[[(2R)-oxolan-2-yl]methyl]-3-thiophen-2-ylbenzamide
CID 7316196
(3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124993090
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 95267941
1-(2-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]ethanone
CID 20906301
(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124941626
1,3,5,6-tetramethyl-4-[2-(oxolan-2-ylmethoxy)acetyl]piperazin-2-one
CID 126832485

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one (CID 124994300) is (3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one is CN1CCN(C(=O)COC[C@H]2CCCO2)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O.
What is the InChIKey of (3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The InChIKey is QDUJTRSYHIVWIV-UXHICEINSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-24-10-11-25(22(26)16-28-15-19-4-2-12-29-19)20(23(24)27)14-17-6-8-18(9-7-17)21-5-3-13-30-21/h3,5-9,13,19-20H,2,4,10-12,14-16H2,1H3/t19-,20+/m1/s1.
What are the key properties of (3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
(3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one has a molecular weight of 428.55 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 124994300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).