1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone

C16H31N3O2S — CID 72900253

IUPAC1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1C[C@H](CO)C[C@H](CN2CCCN(C)CC2)C1
InChIInChI=1S/C16H31N3O2S/c1-17-4-3-5-18(7-6-17)9-14-8-15(12-20)11-19(10-14)16(21)13-22-2/h14-15,20H,3-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyHJQKZEVKNZAWQJ-HUUCEWRRSA-N
MW329.51 g/mol
LogP0.44
Rot. Bonds5

About 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone

1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 72900253) has the molecular formula C16H31N3O2S and a molecular weight of 329.51 g/mol. Its IUPAC name is 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID72900253
Molecular FormulaC16H31N3O2S
Molecular Weight329.51 g/mol
Exact Mass329.21
IUPAC Name1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1C[C@H](CO)C[C@H](CN2CCCN(C)CC2)C1
InChIInChI=1S/C16H31N3O2S/c1-17-4-3-5-18(7-6-17)9-14-8-15(12-20)11-19(10-14)16(21)13-22-2/h14-15,20H,3-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyHJQKZEVKNZAWQJ-HUUCEWRRSA-N
XLogP0.44
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone 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

1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 156603230
1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone
CID 72887840
[(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 133127319
[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 171359231
[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 72925229
2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone
CID 156607216
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 156603706
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 72851379
1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one
CID 156603588
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 70707825
[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 72915886
2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 133138823

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone (CID 72900253) is 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1C[C@H](CO)C[C@H](CN2CCCN(C)CC2)C1.
What is the InChIKey of 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is HJQKZEVKNZAWQJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H31N3O2S/c1-17-4-3-5-18(7-6-17)9-14-8-15(12-20)11-19(10-14)16(21)13-22-2/h14-15,20H,3-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 329.51 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 72900253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).