4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile

C17H24N2O3S — CID 99835245

IUPAC4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile
SMILESC[C@H]1CCN(Cc2cccc(OCCCC#N)c2)CCS1(=O)=O
InChIInChI=1S/C17H24N2O3S/c1-15-7-9-19(10-12-23(15,20)21)14-16-5-4-6-17(13-16)22-11-3-2-8-18/h4-6,13,15H,2-3,7,9-12,14H2,1H3/t15-/m0/s1
InChIKeyHANFYMOEPFURRZ-HNNXBMFYSA-N
MW336.46 g/mol
LogP2.38
Rot. Bonds6

About 4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile

4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile (PubChem CID 99835245) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile
PubChem CID99835245
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile
SMILESC[C@H]1CCN(Cc2cccc(OCCCC#N)c2)CCS1(=O)=O
InChIInChI=1S/C17H24N2O3S/c1-15-7-9-19(10-12-23(15,20)21)14-16-5-4-6-17(13-16)22-11-3-2-8-18/h4-6,13,15H,2-3,7,9-12,14H2,1H3/t15-/m0/s1
InChIKeyHANFYMOEPFURRZ-HNNXBMFYSA-N
XLogP2.38
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile 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

4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 75514793
1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 122040326
3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856254
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
(7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide
CID 99835229
3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856414
4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119109007
3-[3-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]propan-1-amine
CID 14026189
[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]methanol
CID 54794443
4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile
CID 97093571
4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119108974
1-methyl-4-[(3-propoxyphenyl)methyl]piperazine
CID 70470634

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile (CID 99835245) is 4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile is C[C@H]1CCN(Cc2cccc(OCCCC#N)c2)CCS1(=O)=O.
What is the InChIKey of 4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile?
The InChIKey is HANFYMOEPFURRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-15-7-9-19(10-12-23(15,20)21)14-16-5-4-6-17(13-16)22-11-3-2-8-18/h4-6,13,15H,2-3,7,9-12,14H2,1H3/t15-/m0/s1.
What are the key properties of 4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile?
4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile has a molecular weight of 336.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 99835245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).