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

C25H36ClN3O2S — CID 45262082

IUPACazepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cc(C(=O)N3CCCCCC3)cs2)CC1.Cl
InChIInChI=1S/C25H35N3O2S.ClH/c1-20(2)30-24-10-6-5-9-23(24)27-15-13-26(14-16-27)18-22-17-21(19-31-22)25(29)28-11-7-3-4-8-12-28;/h5-6,9-10,17,19-20H,3-4,7-8,11-16,18H2,1-2H3;1H
InChIKeyMMFRGMRSZIXVND-UHFFFAOYSA-N
MW478.10 g/mol
LogP5.30
Rot. Bonds6

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

azepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride (PubChem CID 45262082) has the molecular formula C25H36ClN3O2S and a molecular weight of 478.10 g/mol. Its IUPAC name is azepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Nameazepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride
PubChem CID45262082
Molecular FormulaC25H36ClN3O2S
Molecular Weight478.10 g/mol
Exact Mass477.22
IUPAC Nameazepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cc(C(=O)N3CCCCCC3)cs2)CC1.Cl
InChIInChI=1S/C25H35N3O2S.ClH/c1-20(2)30-24-10-6-5-9-23(24)27-15-13-26(14-16-27)18-22-17-21(19-31-22)25(29)28-11-7-3-4-8-12-28;/h5-6,9-10,17,19-20H,3-4,7-8,11-16,18H2,1-2H3;1H
InChIKeyMMFRGMRSZIXVND-UHFFFAOYSA-N
XLogP5.30
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.10
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride?
The IUPAC name of azepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride (CID 45262082) is azepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride.
What is the SMILES notation for azepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride?
The canonical SMILES for azepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride is CC(C)Oc1ccccc1N1CCN(Cc2cc(C(=O)N3CCCCCC3)cs2)CC1.Cl.
What is the InChIKey of azepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride?
The InChIKey is MMFRGMRSZIXVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S.ClH/c1-20(2)30-24-10-6-5-9-23(24)27-15-13-26(14-16-27)18-22-17-21(19-31-22)25(29)28-11-7-3-4-8-12-28;/h5-6,9-10,17,19-20H,3-4,7-8,11-16,18H2,1-2H3;1H.
What are the key properties of azepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride?
azepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride has a molecular weight of 478.10 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride is sourced from PubChem (CID 45262082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).