[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C21H26ClFN4O4S — CID 34342771

IUPAC[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H26ClFN4O4S/c1-15-18(20(24-31-15)19-16(22)7-6-8-17(19)23)21(28)25-11-13-27(14-12-25)32(29,30)26-9-4-2-3-5-10-26/h6-8H,2-5,9-14H2,1H3
InChIKeyCNWLWLYQAOTQPZ-UHFFFAOYSA-N
MW484.98 g/mol
LogP3.32
Rot. Bonds4

About [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 34342771) has the molecular formula C21H26ClFN4O4S and a molecular weight of 484.98 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
PubChem CID34342771
Molecular FormulaC21H26ClFN4O4S
Molecular Weight484.98 g/mol
Exact Mass484.13
IUPAC Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H26ClFN4O4S/c1-15-18(20(24-31-15)19-16(22)7-6-8-17(19)23)21(28)25-11-13-27(14-12-25)32(29,30)26-9-4-2-3-5-10-26/h6-8H,2-5,9-14H2,1H3
InChIKeyCNWLWLYQAOTQPZ-UHFFFAOYSA-N
XLogP3.32
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26263670
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 27364501
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 52726149
azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1070129
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 2812652
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
CID 119517807
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 120660254
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 95269639
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2741582
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 4807276
3-(2,6-dichlorophenyl)-N-[2-[4-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4576801
(4-aminopiperidin-1-yl)-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
CID 119373893

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 34342771) is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The InChIKey is CNWLWLYQAOTQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O4S/c1-15-18(20(24-31-15)19-16(22)7-6-8-17(19)23)21(28)25-11-13-27(14-12-25)32(29,30)26-9-4-2-3-5-10-26/h6-8H,2-5,9-14H2,1H3.
What are the key properties of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 484.98 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 34342771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).