3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole

C10H18N4O2S2 — CID 133333050

IUPAC3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C10H18N4O2S2/c1-3-9-11-10(17-12-9)13-5-4-6-14(8-7-13)18(2,15)16/h3-8H2,1-2H3
InChIKeyWFOCBOMQZQSANS-UHFFFAOYSA-N
MW290.41 g/mol
LogP0.57
Rot. Bonds3

About 3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole

3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole (PubChem CID 133333050) has the molecular formula C10H18N4O2S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
PubChem CID133333050
Molecular FormulaC10H18N4O2S2
Molecular Weight290.41 g/mol
Exact Mass290.09
IUPAC Name3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C10H18N4O2S2/c1-3-9-11-10(17-12-9)13-5-4-6-14(8-7-13)18(2,15)16/h3-8H2,1-2H3
InChIKeyWFOCBOMQZQSANS-UHFFFAOYSA-N
XLogP0.57
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 133333055
3-[(3-methoxyphenyl)methyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 7330849
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
CID 65270394
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pyridine-3-sulfonamide
CID 133334856
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-propylpiperazin-1-yl)-1,2,4-thiadiazole
CID 90141837
4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-thiazinane 1,1-dioxide
CID 75425181
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133492053
3-ethyl-5-piperazin-1-yl-1,2,4-thiadiazole
CID 53403990
5-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4309849
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 119899765
3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 4042221

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole (CID 133333050) is 3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole is CCc1nsc(N2CCCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
The InChIKey is WFOCBOMQZQSANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S2/c1-3-9-11-10(17-12-9)13-5-4-6-14(8-7-13)18(2,15)16/h3-8H2,1-2H3.
What are the key properties of 3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole has a molecular weight of 290.41 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 133333050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).