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

C25H35N3O2S — CID 10411053

IUPAC1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one
SMILESCC(C)Oc1cccc(N2CCN(Cc3cc(CN4CCCCCC4=O)cs3)CC2)c1
InChIInChI=1S/C25H35N3O2S/c1-20(2)30-23-8-6-7-22(16-23)27-13-11-26(12-14-27)18-24-15-21(19-31-24)17-28-10-5-3-4-9-25(28)29/h6-8,15-16,19-20H,3-5,9-14,17-18H2,1-2H3
InChIKeyGHPVTECMMTXZSB-UHFFFAOYSA-N
MW441.64 g/mol
LogP4.76
Rot. Bonds7

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

1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one (PubChem CID 10411053) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is 1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one
PubChem CID10411053
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Name1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one
SMILESCC(C)Oc1cccc(N2CCN(Cc3cc(CN4CCCCCC4=O)cs3)CC2)c1
InChIInChI=1S/C25H35N3O2S/c1-20(2)30-23-8-6-7-22(16-23)27-13-11-26(12-14-27)18-24-15-21(19-31-24)17-28-10-5-3-4-9-25(28)29/h6-8,15-16,19-20H,3-5,9-14,17-18H2,1-2H3
InChIKeyGHPVTECMMTXZSB-UHFFFAOYSA-N
XLogP4.76
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one (CID 10411053) is 1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one is CC(C)Oc1cccc(N2CCN(Cc3cc(CN4CCCCCC4=O)cs3)CC2)c1.
What is the InChIKey of 1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one?
The InChIKey is GHPVTECMMTXZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-20(2)30-23-8-6-7-22(16-23)27-13-11-26(12-14-27)18-24-15-21(19-31-24)17-28-10-5-3-4-9-25(28)29/h6-8,15-16,19-20H,3-5,9-14,17-18H2,1-2H3.
What are the key properties of 1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one?
1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one has a molecular weight of 441.64 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[4-(3-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]azepan-2-one is sourced from PubChem (CID 10411053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).