(2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one

C16H27N3O3S — CID 97211016

IUPAC(2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one
SMILESC[C@@H](C(=O)N1CCCCCC1)[S@@](=O)Cc1nc(C(C)(C)C)no1
InChIInChI=1S/C16H27N3O3S/c1-12(14(20)19-9-7-5-6-8-10-19)23(21)11-13-17-15(18-22-13)16(2,3)4/h12H,5-11H2,1-4H3/t12-,23-/m0/s1
InChIKeyVOYZSCKEUHJDNQ-MYODQAERSA-N
MW341.48 g/mol
LogP2.41
Rot. Bonds4

About (2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one

(2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one (PubChem CID 97211016) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one
PubChem CID97211016
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name(2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one
SMILESC[C@@H](C(=O)N1CCCCCC1)[S@@](=O)Cc1nc(C(C)(C)C)no1
InChIInChI=1S/C16H27N3O3S/c1-12(14(20)19-9-7-5-6-8-10-19)23(21)11-13-17-15(18-22-13)16(2,3)4/h12H,5-11H2,1-4H3/t12-,23-/m0/s1
InChIKeyVOYZSCKEUHJDNQ-MYODQAERSA-N
XLogP2.41
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 56825800
2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfonyl-1-pyrrolidin-1-ylethanone
CID 94025611
1-(azepan-1-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-1-one
CID 54903759
N-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxamide
CID 155956034
2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]propanoic acid
CID 116684185
tert-butyl (3R)-3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 125451368
2-(3-amino-2-methylpropyl)sulfinyl-1-piperidin-1-ylpropan-1-one
CID 81200817
2-(3-aminopropylsulfinyl)-1-piperidin-1-ylpropan-1-one
CID 81187675
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(2S)-2-morpholin-4-ylpropyl]propanamide
CID 38585265
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 119492880
2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one
CID 81189041
methyl (3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 79037760

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one (CID 97211016) is (2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one is C[C@@H](C(=O)N1CCCCCC1)[S@@](=O)Cc1nc(C(C)(C)C)no1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one?
The InChIKey is VOYZSCKEUHJDNQ-MYODQAERSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-12(14(20)19-9-7-5-6-8-10-19)23(21)11-13-17-15(18-22-13)16(2,3)4/h12H,5-11H2,1-4H3/t12-,23-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one?
(2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one has a molecular weight of 341.48 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 (2S)-1-(azepan-1-yl)-2-[(S)-(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]propan-1-one is sourced from PubChem (CID 97211016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).