(3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one

C21H24N4O3S2 — CID 124993090

IUPAC(3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
SMILESCCn1cc(S(=O)(=O)N2CCN(C)C(=O)[C@H]2Cc2ccc(-c3cccs3)cc2)cn1
InChIInChI=1S/C21H24N4O3S2/c1-3-24-15-18(14-22-24)30(27,28)25-11-10-23(2)21(26)19(25)13-16-6-8-17(9-7-16)20-5-4-12-29-20/h4-9,12,14-15,19H,3,10-11,13H2,1-2H3/t19-/m1/s1
InChIKeyPVCAHOCZFAWXNM-LJQANCHMSA-N
MW444.58 g/mol
LogP2.71
Rot. Bonds6

About (3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one

(3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one (PubChem CID 124993090) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
PubChem CID124993090
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name(3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
SMILESCCn1cc(S(=O)(=O)N2CCN(C)C(=O)[C@H]2Cc2ccc(-c3cccs3)cc2)cn1
InChIInChI=1S/C21H24N4O3S2/c1-3-24-15-18(14-22-24)30(27,28)25-11-10-23(2)21(26)19(25)13-16-6-8-17(9-7-16)20-5-4-12-29-20/h4-9,12,14-15,19H,3,10-11,13H2,1-2H3/t19-/m1/s1
InChIKeyPVCAHOCZFAWXNM-LJQANCHMSA-N
XLogP2.71
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one with MolForge

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Related Compounds

2-[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 110217531
(3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 125021446
(3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124994300
3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one
CID 171388196
(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
3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 110088215
(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
1,2-dimethyl-N-[(4-thiophen-2-ylphenyl)methyl]imidazole-4-sulfonamide
CID 2738899
5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one
CID 110201452
(6S)-4-propyl-1-(pyridine-4-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587068
1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230038

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one (CID 124993090) is (3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one is CCn1cc(S(=O)(=O)N2CCN(C)C(=O)[C@H]2Cc2ccc(-c3cccs3)cc2)cn1.
What is the InChIKey of (3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The InChIKey is PVCAHOCZFAWXNM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-3-24-15-18(14-22-24)30(27,28)25-11-10-23(2)21(26)19(25)13-16-6-8-17(9-7-16)20-5-4-12-29-20/h4-9,12,14-15,19H,3,10-11,13H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
(3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one has a molecular weight of 444.58 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 124993090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).