4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile

C18H23N5O3S — CID 133396530

IUPAC4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)c(C#N)c(C)n1
InChIInChI=1S/C18H23N5O3S/c1-12-10-17(16(11-19)13(2)20-12)22-6-5-7-23(9-8-22)27(24,25)18-14(3)21-26-15(18)4/h10H,5-9H2,1-4H3
InChIKeyYSGFZYPSKPNJBY-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.08
Rot. Bonds3

About 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile

4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile (PubChem CID 133396530) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile
PubChem CID133396530
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)c(C#N)c(C)n1
InChIInChI=1S/C18H23N5O3S/c1-12-10-17(16(11-19)13(2)20-12)22-6-5-7-23(9-8-22)27(24,25)18-14(3)21-26-15(18)4/h10H,5-9H2,1-4H3
InChIKeyYSGFZYPSKPNJBY-UHFFFAOYSA-N
XLogP2.08
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile with MolForge

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Related Compounds

4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396512
3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 133481686
4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396407
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
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-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 30159035
2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 133396526
4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080319
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 20851639
6-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 23763505
4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 133333055

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile (CID 133396530) is 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile is Cc1cc(N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)c(C#N)c(C)n1.
What is the InChIKey of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile?
The InChIKey is YSGFZYPSKPNJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-12-10-17(16(11-19)13(2)20-12)22-6-5-7-23(9-8-22)27(24,25)18-14(3)21-26-15(18)4/h10H,5-9H2,1-4H3.
What are the key properties of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile?
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile has a molecular weight of 389.48 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 133396530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).