[1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

C17H28N4O2S — CID 138386981

IUPAC[1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCC(C(=O)N2CCCN(c3nccs3)CC2)C1
InChIInChI=1S/C17H28N4O2S/c1-23-12-11-19-6-2-4-15(14-19)16(22)20-7-3-8-21(10-9-20)17-18-5-13-24-17/h5,13,15H,2-4,6-12,14H2,1H3
InChIKeyDMLKWIZHQZFJCS-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.54
Rot. Bonds5

About [1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

[1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138386981) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is [1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138386981
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name[1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCC(C(=O)N2CCCN(c3nccs3)CC2)C1
InChIInChI=1S/C17H28N4O2S/c1-23-12-11-19-6-2-4-15(14-19)16(22)20-7-3-8-21(10-9-20)17-18-5-13-24-17/h5,13,15H,2-4,6-12,14H2,1H3
InChIKeyDMLKWIZHQZFJCS-UHFFFAOYSA-N
XLogP1.54
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 138386981) is [1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is COCCN1CCCC(C(=O)N2CCCN(c3nccs3)CC2)C1.
What is the InChIKey of [1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DMLKWIZHQZFJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-23-12-11-19-6-2-4-15(14-19)16(22)20-7-3-8-21(10-9-20)17-18-5-13-24-17/h5,13,15H,2-4,6-12,14H2,1H3.
What are the key properties of [1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
[1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 352.50 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)piperidin-3-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138386981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).