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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiophene-2-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide
CID 10248783
1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-thiophen-2-ylmethyl}-piperidin-2-one; hydrochloride
CID 10836245
1-{5-[4-(2-Propoxy-phenyl)-piperazin-1-ylmethyl]-thiophen-3-ylmethyl}-piperidin-2-one
CID 18738385
1-{5-[4-(2-Propoxy-phenyl)-piperazin-1-ylmethyl]-thiophen-3-ylmethyl}-pyrrolidin-2-one
CID 18738386
N-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-3-thiophen-3-yl-acrylamide
CID 10905430
4-(Thiophen-3-yl)-N-(4-(4-(2-(2-fluoroethoxy)phenyl)piperazin-1-yl)butyl)benzamide oxalic acid salt
CID 51353989
2-[4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl]-2,3,4,5-tetrahydro-7-(2-thienyl)benzo[c]azepin-1-one
CID 54581964
N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 71659909
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155560516
[4-(2-Ethoxy-phenyl)-piperazin-1-yl]-thiophen-2-yl-methanone
CID 896558
(5,6-Dihydro-4H-cyclopenta[b]thiophen-2-yl)(4-(2-methoxyphenyl)piperazin-1-yl)methanone
CID 2566372
1-(2,5-Dimethylthiophen-3-yl)-3-(4-(2-methoxyphenyl)piperazin-1-yl)propan-1-one
CID 9822025

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).