2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile

C17H24N4O2S — CID 96830785

IUPAC2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
SMILESCOC[C@H](C)N1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)CC1
InChIInChI=1S/C17H24N4O2S/c1-13(12-23-2)19-6-8-20(9-7-19)15-3-5-21(16(15)22)17-14(11-18)4-10-24-17/h4,10,13,15H,3,5-9,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyMUVLUMLNDYGOPX-DZGCQCFKSA-N
MW348.47 g/mol
LogP1.38
Rot. Bonds5

About 2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile

2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile (PubChem CID 96830785) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
PubChem CID96830785
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
SMILESCOC[C@H](C)N1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)CC1
InChIInChI=1S/C17H24N4O2S/c1-13(12-23-2)19-6-8-20(9-7-19)15-3-5-21(16(15)22)17-14(11-18)4-10-24-17/h4,10,13,15H,3,5-9,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyMUVLUMLNDYGOPX-DZGCQCFKSA-N
XLogP1.38
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile?
The IUPAC name of 2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile (CID 96830785) is 2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile is COC[C@H](C)N1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)CC1.
What is the InChIKey of 2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile?
The InChIKey is MUVLUMLNDYGOPX-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-13(12-23-2)19-6-8-20(9-7-19)15-3-5-21(16(15)22)17-14(11-18)4-10-24-17/h4,10,13,15H,3,5-9,12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of 2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile?
2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile has a molecular weight of 348.47 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 96830785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).