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

C17H23N3O4S2 — CID 53187194

IUPAC3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide
SMILESCCS(=O)(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccccc3)=C2C)CC1
InChIInChI=1S/C17H23N3O4S2/c1-3-25(21,22)20-11-7-10-19(12-13-20)17-14(2)16(26(23,24)18-17)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3
InChIKeyMGNOYCVNJPEPFB-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.52
Rot. Bonds3

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

3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide (PubChem CID 53187194) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide
PubChem CID53187194
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide
SMILESCCS(=O)(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccccc3)=C2C)CC1
InChIInChI=1S/C17H23N3O4S2/c1-3-25(21,22)20-11-7-10-19(12-13-20)17-14(2)16(26(23,24)18-17)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3
InChIKeyMGNOYCVNJPEPFB-UHFFFAOYSA-N
XLogP1.52
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide?
The IUPAC name of 3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide (CID 53187194) is 3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide.
What is the SMILES notation for 3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide?
The canonical SMILES for 3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide is CCS(=O)(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccccc3)=C2C)CC1.
What is the InChIKey of 3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide?
The InChIKey is MGNOYCVNJPEPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-3-25(21,22)20-11-7-10-19(12-13-20)17-14(2)16(26(23,24)18-17)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3.
What are the key properties of 3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide?
3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide has a molecular weight of 397.52 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide is sourced from PubChem (CID 53187194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).