1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one

C23H31N3O2S — CID 18738386

IUPAC1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCC3=O)cs2)CC1
InChIInChI=1S/C23H31N3O2S/c1-18(2)28-22-7-4-3-6-21(22)25-12-10-24(11-13-25)16-20-14-19(17-29-20)15-26-9-5-8-23(26)27/h3-4,6-7,14,17-18H,5,8-13,15-16H2,1-2H3
InChIKeyKSRPSBGXBYSONY-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.98
Rot. Bonds7

About 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one

1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one (PubChem CID 18738386) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one
PubChem CID18738386
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCC3=O)cs2)CC1
InChIInChI=1S/C23H31N3O2S/c1-18(2)28-22-7-4-3-6-21(22)25-12-10-24(11-13-25)16-20-14-19(17-29-20)15-26-9-5-8-23(26)27/h3-4,6-7,14,17-18H,5,8-13,15-16H2,1-2H3
InChIKeyKSRPSBGXBYSONY-UHFFFAOYSA-N
XLogP3.98
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one (CID 18738386) is 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one is CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCC3=O)cs2)CC1.
What is the InChIKey of 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is KSRPSBGXBYSONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-18(2)28-22-7-4-3-6-21(22)25-12-10-24(11-13-25)16-20-14-19(17-29-20)15-26-9-5-8-23(26)27/h3-4,6-7,14,17-18H,5,8-13,15-16H2,1-2H3.
What are the key properties of 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one?
1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 413.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 18738386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).