(3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one

C19H20N2O2S — CID 100641562

IUPAC(3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one
SMILESO=C1NCCN(C(=O)C[C@@H]2C[C@H]2c2ccccc2)[C@H]1c1cccs1
InChIInChI=1S/C19H20N2O2S/c22-17(12-14-11-15(14)13-5-2-1-3-6-13)21-9-8-20-19(23)18(21)16-7-4-10-24-16/h1-7,10,14-15,18H,8-9,11-12H2,(H,20,23)/t14-,15-,18-/m0/s1
InChIKeyQMTNEJKAJMPYED-MPGHIAIKSA-N
MW340.45 g/mol
LogP2.94
Rot. Bonds4

About (3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one

(3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one (PubChem CID 100641562) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one
PubChem CID100641562
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one
SMILESO=C1NCCN(C(=O)C[C@@H]2C[C@H]2c2ccccc2)[C@H]1c1cccs1
InChIInChI=1S/C19H20N2O2S/c22-17(12-14-11-15(14)13-5-2-1-3-6-13)21-9-8-20-19(23)18(21)16-7-4-10-24-16/h1-7,10,14-15,18H,8-9,11-12H2,(H,20,23)/t14-,15-,18-/m0/s1
InChIKeyQMTNEJKAJMPYED-MPGHIAIKSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one?
The IUPAC name of (3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one (CID 100641562) is (3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one.
What is the SMILES notation for (3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one?
The canonical SMILES for (3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one is O=C1NCCN(C(=O)C[C@@H]2C[C@H]2c2ccccc2)[C@H]1c1cccs1.
What is the InChIKey of (3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one?
The InChIKey is QMTNEJKAJMPYED-MPGHIAIKSA-N. The full InChI is InChI=1S/C19H20N2O2S/c22-17(12-14-11-15(14)13-5-2-1-3-6-13)21-9-8-20-19(23)18(21)16-7-4-10-24-16/h1-7,10,14-15,18H,8-9,11-12H2,(H,20,23)/t14-,15-,18-/m0/s1.
What are the key properties of (3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one?
(3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one has a molecular weight of 340.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one is sourced from PubChem (CID 100641562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).