3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole

C17H20N6O3S2 — CID 133467725

IUPAC3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(c2nnc(-c3ccccn3)s2)CC1
InChIInChI=1S/C17H20N6O3S2/c1-12-15(13(2)26-21-12)28(24,25)23-9-5-8-22(10-11-23)17-20-19-16(27-17)14-6-3-4-7-18-14/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyAATBUAOQBXWRQX-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.11
Rot. Bonds4

About 3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole

3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (PubChem CID 133467725) has the molecular formula C17H20N6O3S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
PubChem CID133467725
Molecular FormulaC17H20N6O3S2
Molecular Weight420.52 g/mol
Exact Mass420.10
IUPAC Name3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(c2nnc(-c3ccccn3)s2)CC1
InChIInChI=1S/C17H20N6O3S2/c1-12-15(13(2)26-21-12)28(24,25)23-9-5-8-22(10-11-23)17-20-19-16(27-17)14-6-3-4-7-18-14/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyAATBUAOQBXWRQX-UHFFFAOYSA-N
XLogP2.11
TPSA105.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-methylsulfonylpiperazin-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133467685
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133455049
3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 75461716
3,5-dimethyl-4-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 121053065
2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133454665
3,5-dimethyl-4-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 121053093
3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 133481686
4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 133333055
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
4-[4-(2,6-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080468
3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 30159035
3,5-dimethyl-4-[(4-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,2-oxazole
CID 30038844

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (CID 133467725) is 3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCCN(c2nnc(-c3ccccn3)s2)CC1.
What is the InChIKey of 3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The InChIKey is AATBUAOQBXWRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S2/c1-12-15(13(2)26-21-12)28(24,25)23-9-5-8-22(10-11-23)17-20-19-16(27-17)14-6-3-4-7-18-14/h3-4,6-7H,5,8-11H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole has a molecular weight of 420.52 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is sourced from PubChem (CID 133467725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).