[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C18H23N3O4S — CID 110645782

IUPAC[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCN(C(=O)c3cc(C)on3)CC2)c1
InChIInChI=1S/C18H23N3O4S/c1-13-5-6-14(2)17(11-13)26(23,24)21-8-4-7-20(9-10-21)18(22)16-12-15(3)25-19-16/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeySKUXUWWSARRFMI-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.14
Rot. Bonds3

About [4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 110645782) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID110645782
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCN(C(=O)c3cc(C)on3)CC2)c1
InChIInChI=1S/C18H23N3O4S/c1-13-5-6-14(2)17(11-13)26(23,24)21-8-4-7-20(9-10-21)18(22)16-12-15(3)25-19-16/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeySKUXUWWSARRFMI-UHFFFAOYSA-N
XLogP2.14
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 110328495
[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 110645794
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
CID 2608459
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217
(2,5-dichlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27514595
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 55339656
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 24535867

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 110645782) is [4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1ccc(C)c(S(=O)(=O)N2CCCN(C(=O)c3cc(C)on3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is SKUXUWWSARRFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-13-5-6-14(2)17(11-13)26(23,24)21-8-4-7-20(9-10-21)18(22)16-12-15(3)25-19-16/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of [4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 377.47 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 110645782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).