2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone

C18H22ClN3O4S — CID 27733634

IUPAC2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H22ClN3O4S/c1-13-18(14(2)26-20-13)27(24,25)22-9-3-8-21(10-11-22)17(23)12-15-4-6-16(19)7-5-15/h4-7H,3,8-12H2,1-2H3
InChIKeyPEKDSLICGKLJQY-UHFFFAOYSA-N
MW411.91 g/mol
LogP2.41
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 27733634) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID27733634
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H22ClN3O4S/c1-13-18(14(2)26-20-13)27(24,25)22-9-3-8-21(10-11-22)17(23)12-15-4-6-16(19)7-5-15/h4-7H,3,8-12H2,1-2H3
InChIKeyPEKDSLICGKLJQY-UHFFFAOYSA-N
XLogP2.41
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

N-[4-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 9151335
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 5013931
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646606
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone
CID 46404584
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 18121547
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 55498805
methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797691
N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide
CID 41429999
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one
CID 17455988
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone
CID 112806366
N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55451941
2-(1,2-benzoxazol-3-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 9151385

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone (CID 27733634) is 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is PEKDSLICGKLJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c1-13-18(14(2)26-20-13)27(24,25)22-9-3-8-21(10-11-22)17(23)12-15-4-6-16(19)7-5-15/h4-7H,3,8-12H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 411.91 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 27733634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).