(2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C17H20BrN3O2S — CID 8736641

IUPAC(2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N1CCCCCC1
InChIInChI=1S/C17H20BrN3O2S/c1-12(16(22)21-10-6-2-3-7-11-21)24-17-20-19-15(23-17)13-8-4-5-9-14(13)18/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3/t12-/m1/s1
InChIKeyMSCQDZDCDKHMSC-GFCCVEGCSA-N
MW410.34 g/mol
LogP4.38
Rot. Bonds4

About (2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

(2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 8736641) has the molecular formula C17H20BrN3O2S and a molecular weight of 410.34 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID8736641
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC Name(2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N1CCCCCC1
InChIInChI=1S/C17H20BrN3O2S/c1-12(16(22)21-10-6-2-3-7-11-21)24-17-20-19-15(23-17)13-8-4-5-9-14(13)18/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3/t12-/m1/s1
InChIKeyMSCQDZDCDKHMSC-GFCCVEGCSA-N
XLogP4.38
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 17433244
(2S)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7556794
(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7500463
(2S)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7940540
(2S)-1-(azepan-1-yl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 9309045
1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 51234701
(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7683111
(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 40855642
(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 40855641
(2S)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7562531
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42982465
(2S)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7715722

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 8736641) is (2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is C[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N1CCCCCC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is MSCQDZDCDKHMSC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c1-12(16(22)21-10-6-2-3-7-11-21)24-17-20-19-15(23-17)13-8-4-5-9-14(13)18/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 410.34 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 8736641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).