2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile

C18H20N4OS2 — CID 127428000

IUPAC2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1N1CCC(N2CCN(Cc3cccs3)CC2)C1=O
InChIInChI=1S/C18H20N4OS2/c19-12-14-4-11-25-18(14)22-5-3-16(17(22)23)21-8-6-20(7-9-21)13-15-2-1-10-24-15/h1-2,4,10-11,16H,3,5-9,13H2
InChIKeyQYCXMPUUKDMFGR-UHFFFAOYSA-N
MW372.52 g/mol
LogP2.60
Rot. Bonds4

About 2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile

2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile (PubChem CID 127428000) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile
PubChem CID127428000
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1N1CCC(N2CCN(Cc3cccs3)CC2)C1=O
InChIInChI=1S/C18H20N4OS2/c19-12-14-4-11-25-18(14)22-5-3-16(17(22)23)21-8-6-20(7-9-21)13-15-2-1-10-24-15/h1-2,4,10-11,16H,3,5-9,13H2
InChIKeyQYCXMPUUKDMFGR-UHFFFAOYSA-N
XLogP2.60
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
CID 111912628
2-[(3R)-3-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
CID 96830785
2-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
CID 84586050
2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile
CID 167878065
(3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 98345854
(3R)-1-(2,4-dimethoxyphenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 30671192
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
CID 111912618
5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290153
4-amino-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
CID 168700085
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
1-(thiophen-2-ylmethyl)piperidin-4-amine;dihydrochloride
CID 22748866

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile?
The IUPAC name of 2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile (CID 127428000) is 2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile is N#Cc1ccsc1N1CCC(N2CCN(Cc3cccs3)CC2)C1=O.
What is the InChIKey of 2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile?
The InChIKey is QYCXMPUUKDMFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c19-12-14-4-11-25-18(14)22-5-3-16(17(22)23)21-8-6-20(7-9-21)13-15-2-1-10-24-15/h1-2,4,10-11,16H,3,5-9,13H2.
What are the key properties of 2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile?
2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile has a molecular weight of 372.52 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 127428000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).