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

C24H27N3O4S — CID 3849264

IUPAC(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H27N3O4S/c1-18-22(23(25-31-18)20-7-4-3-5-8-20)24(28)27-14-6-13-26(15-16-27)17-19-9-11-21(12-10-19)32(2,29)30/h3-5,7-12H,6,13-17H2,1-2H3
InChIKeyCYCLLDRFHCGZCV-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.40
Rot. Bonds5

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

(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 3849264) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID3849264
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H27N3O4S/c1-18-22(23(25-31-18)20-7-4-3-5-8-20)24(28)27-14-6-13-26(15-16-27)17-19-9-11-21(12-10-19)32(2,29)30/h3-5,7-12H,6,13-17H2,1-2H3
InChIKeyCYCLLDRFHCGZCV-UHFFFAOYSA-N
XLogP3.40
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate
CID 3776537
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[4-(2-chloropent-2-en-3-yl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 123942649
4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279046
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-(4-methylpiperazin-4-ium-1-yl)methanone
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[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 112771925
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 4807276
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 26204353
(3-hydroxypiperidin-1-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 110878380
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 23771045
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
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(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 3849264) is (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone is Cc1onc(-c2ccccc2)c1C(=O)N1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is CYCLLDRFHCGZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-18-22(23(25-31-18)20-7-4-3-5-8-20)24(28)27-14-6-13-26(15-16-27)17-19-9-11-21(12-10-19)32(2,29)30/h3-5,7-12H,6,13-17H2,1-2H3.
What are the key properties of (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 453.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 3849264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).