pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone

C17H28N2O2S — CID 96526393

IUPACpyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone
SMILESO=C([C@H]1CCCC[C@@H]1C(=O)N1CCCSCC1)N1CCCC1
InChIInChI=1S/C17H28N2O2S/c20-16(18-8-3-4-9-18)14-6-1-2-7-15(14)17(21)19-10-5-12-22-13-11-19/h14-15H,1-13H2/t14-,15-/m0/s1
InChIKeyDMTKTDZDHWAWAO-GJZGRUSLSA-N
MW324.49 g/mol
LogP2.38
Rot. Bonds2

About pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone

pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone (PubChem CID 96526393) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone
PubChem CID96526393
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Namepyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone
SMILESO=C([C@H]1CCCC[C@@H]1C(=O)N1CCCSCC1)N1CCCC1
InChIInChI=1S/C17H28N2O2S/c20-16(18-8-3-4-9-18)14-6-1-2-7-15(14)17(21)19-10-5-12-22-13-11-19/h14-15H,1-13H2/t14-,15-/m0/s1
InChIKeyDMTKTDZDHWAWAO-GJZGRUSLSA-N
XLogP2.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone 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

cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
CID 114092098
cyclopropyl(1,4-thiazepan-4-yl)methanone
CID 60773784
cycloheptyl(thiomorpholin-4-yl)methanone
CID 71934333
cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide
CID 95623329
cis-(1R,2S)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide
CID 95623326
[(1S,2R)-2-aminocyclopentyl]-thiomorpholin-4-ylmethanone
CID 164661854
azetidin-2-yl(1,4-thiazepan-4-yl)methanone
CID 130767550
azepan-1-yl(thian-4-yl)methanone
CID 110856329
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
pyrrolidin-1-yl-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]methanone
CID 125474044
cyclopentyl(1,3-thiazolidin-3-yl)methanone
CID 122331918
(3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid
CID 100629246

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone?
The IUPAC name of pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone (CID 96526393) is pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone is O=C([C@H]1CCCC[C@@H]1C(=O)N1CCCSCC1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone?
The InChIKey is DMTKTDZDHWAWAO-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28N2O2S/c20-16(18-8-3-4-9-18)14-6-1-2-7-15(14)17(21)19-10-5-12-22-13-11-19/h14-15H,1-13H2/t14-,15-/m0/s1.
What are the key properties of pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone?
pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone has a molecular weight of 324.49 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone is sourced from PubChem (CID 96526393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).