5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide

C17H22ClN3O4S2 — CID 53187186

IUPAC5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide
SMILESCCS(=O)(=O)N1CCCN(C2=NS(=O)(=O)C(c3cccc(Cl)c3)=C2C)CC1
InChIInChI=1S/C17H22ClN3O4S2/c1-3-26(22,23)21-9-5-8-20(10-11-21)17-13(2)16(27(24,25)19-17)14-6-4-7-15(18)12-14/h4,6-7,12H,3,5,8-11H2,1-2H3
InChIKeyDCNXMZHZYXSVKD-UHFFFAOYSA-N
MW431.97 g/mol
LogP2.17
Rot. Bonds3

About 5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide

5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide (PubChem CID 53187186) has the molecular formula C17H22ClN3O4S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide
PubChem CID53187186
Molecular FormulaC17H22ClN3O4S2
Molecular Weight431.97 g/mol
Exact Mass431.07
IUPAC Name5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide
SMILESCCS(=O)(=O)N1CCCN(C2=NS(=O)(=O)C(c3cccc(Cl)c3)=C2C)CC1
InChIInChI=1S/C17H22ClN3O4S2/c1-3-26(22,23)21-9-5-8-20(10-11-21)17-13(2)16(27(24,25)19-17)14-6-4-7-15(18)12-14/h4,6-7,12H,3,5,8-11H2,1-2H3
InChIKeyDCNXMZHZYXSVKD-UHFFFAOYSA-N
XLogP2.17
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide with MolForge

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Related Compounds

3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide
CID 53187194
5-(3-chlorophenyl)-4-methyl-3-(4-methylpiperazin-1-yl)-1,2-thiazole 1,1-dioxide
CID 22512367
5-(3-chlorophenyl)-4-methyl-3-(4-propylpiperazin-1-yl)-1,2-thiazole 1,1-dioxide
CID 22512369
1-[4-[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 53171648
1-[1-[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-propan-2-ylurea
CID 53187044
N-[1-[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]furan-3-carboxamide
CID 53171415
[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 53171716
2-ethyl-1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]butan-1-one
CID 53171565
4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
CID 53187145
1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 53171559
4-methyl-5-(4-methylphenyl)-3-[(3R)-3-methylpiperidin-1-yl]-1,2-thiazole 1,1-dioxide
CID 92668173
ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate
CID 22512324

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide?
The IUPAC name of 5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide (CID 53187186) is 5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide.
What is the SMILES notation for 5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide?
The canonical SMILES for 5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide is CCS(=O)(=O)N1CCCN(C2=NS(=O)(=O)C(c3cccc(Cl)c3)=C2C)CC1.
What is the InChIKey of 5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide?
The InChIKey is DCNXMZHZYXSVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4S2/c1-3-26(22,23)21-9-5-8-20(10-11-21)17-13(2)16(27(24,25)19-17)14-6-4-7-15(18)12-14/h4,6-7,12H,3,5,8-11H2,1-2H3.
What are the key properties of 5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide?
5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide has a molecular weight of 431.97 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide is sourced from PubChem (CID 53187186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).