1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone

C25H33N3O3S — CID 31612187

IUPAC1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
SMILESCc1ccc(OCc2nc(CC(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cs2)cc1
InChIInChI=1S/C25H33N3O3S/c1-19-6-8-22(9-7-19)31-17-23-26-21(18-32-23)16-24(29)27-14-10-20(11-15-27)25(30)28-12-4-2-3-5-13-28/h6-9,18,20H,2-5,10-17H2,1H3
InChIKeyACZPMAJWMMIDKD-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.21
Rot. Bonds6

About 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 31612187) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
PubChem CID31612187
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
SMILESCc1ccc(OCc2nc(CC(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cs2)cc1
InChIInChI=1S/C25H33N3O3S/c1-19-6-8-22(9-7-19)31-17-23-26-21(18-32-23)16-24(29)27-14-10-20(11-15-27)25(30)28-12-4-2-3-5-13-28/h6-9,18,20H,2-5,10-17H2,1H3
InChIKeyACZPMAJWMMIDKD-UHFFFAOYSA-N
XLogP4.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone 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

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55978922
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 112500907
2-[1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55784237
1-(4-benzoylpiperazin-1-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31189065
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(1,3-oxazolidin-3-yl)ethanone
CID 126816930
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 50753541
2-[2-(pyridin-3-yloxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110342050
(3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119174265
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546694
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119546693
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone
CID 122140450
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 46653685

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone (CID 31612187) is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone is Cc1ccc(OCc2nc(CC(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cs2)cc1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is ACZPMAJWMMIDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-19-6-8-22(9-7-19)31-17-23-26-21(18-32-23)16-24(29)27-14-10-20(11-15-27)25(30)28-12-4-2-3-5-13-28/h6-9,18,20H,2-5,10-17H2,1H3.
What are the key properties of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 455.62 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 31612187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).