3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione

C16H23N3O3S2 — CID 18133839

IUPAC3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione
SMILESCc1ccc(S(=O)(=O)N2CCCN(CN3CCOC3=S)CC2)cc1
InChIInChI=1S/C16H23N3O3S2/c1-14-3-5-15(6-4-14)24(20,21)19-8-2-7-17(9-10-19)13-18-11-12-22-16(18)23/h3-6H,2,7-13H2,1H3
InChIKeyPNMCMULLONKQTK-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.27
Rot. Bonds4

About 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione

3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione (PubChem CID 18133839) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione
PubChem CID18133839
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione
SMILESCc1ccc(S(=O)(=O)N2CCCN(CN3CCOC3=S)CC2)cc1
InChIInChI=1S/C16H23N3O3S2/c1-14-3-5-15(6-4-14)24(20,21)19-8-2-7-17(9-10-19)13-18-11-12-22-16(18)23/h3-6H,2,7-13H2,1H3
InChIKeyPNMCMULLONKQTK-UHFFFAOYSA-N
XLogP1.27
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione with MolForge

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Related Compounds

3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133819
1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione
CID 3101518
3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133827
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 3743915
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 122529896
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione?
The IUPAC name of 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione (CID 18133839) is 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione.
What is the SMILES notation for 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione?
The canonical SMILES for 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione is Cc1ccc(S(=O)(=O)N2CCCN(CN3CCOC3=S)CC2)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione?
The InChIKey is PNMCMULLONKQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-14-3-5-15(6-4-14)24(20,21)19-8-2-7-17(9-10-19)13-18-11-12-22-16(18)23/h3-6H,2,7-13H2,1H3.
What are the key properties of 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione?
3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione has a molecular weight of 369.51 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione is sourced from PubChem (CID 18133839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).