3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide

C16H20N6O2S2 — CID 133334910

IUPAC3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide
SMILESCCc1nsc(N2CCCN(c3ccc(S(N)(=O)=O)cc3C#N)CC2)n1
InChIInChI=1S/C16H20N6O2S2/c1-2-15-19-16(25-20-15)22-7-3-6-21(8-9-22)14-5-4-13(26(18,23)24)10-12(14)11-17/h4-5,10H,2-3,6-9H2,1H3,(H2,18,23,24)
InChIKeyOZQRVZQGDNPVAV-UHFFFAOYSA-N
MW392.51 g/mol
LogP1.34
Rot. Bonds4

About 3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide

3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide (PubChem CID 133334910) has the molecular formula C16H20N6O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide
PubChem CID133334910
Molecular FormulaC16H20N6O2S2
Molecular Weight392.51 g/mol
Exact Mass392.11
IUPAC Name3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide
SMILESCCc1nsc(N2CCCN(c3ccc(S(N)(=O)=O)cc3C#N)CC2)n1
InChIInChI=1S/C16H20N6O2S2/c1-2-15-19-16(25-20-15)22-7-3-6-21(8-9-22)14-5-4-13(26(18,23)24)10-12(14)11-17/h4-5,10H,2-3,6-9H2,1H3,(H2,18,23,24)
InChIKeyOZQRVZQGDNPVAV-UHFFFAOYSA-N
XLogP1.34
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
CID 133334912
3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133334832
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pyridine-3-sulfonamide
CID 133334856
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
CID 65270394
(2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile
CID 124844080
(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 133328581
2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119899756
3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133334887
4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide
CID 97218039
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
N-[1-(2-cyano-4-sulfamoylphenyl)piperidin-3-yl]-2-methylpropanamide
CID 133354622
[5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133334775

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide (CID 133334910) is 3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide is CCc1nsc(N2CCCN(c3ccc(S(N)(=O)=O)cc3C#N)CC2)n1.
What is the InChIKey of 3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide?
The InChIKey is OZQRVZQGDNPVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S2/c1-2-15-19-16(25-20-15)22-7-3-6-21(8-9-22)14-5-4-13(26(18,23)24)10-12(14)11-17/h4-5,10H,2-3,6-9H2,1H3,(H2,18,23,24).
What are the key properties of 3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide?
3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide has a molecular weight of 392.51 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide is sourced from PubChem (CID 133334910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).