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

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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).