N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C17H25N3O4S2 — CID 124828487

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H25N3O4S2/c1-10(14-7-11-2-3-12(14)6-11)18-15(21)8-25-17-20-19-16(24-17)13-4-5-26(22,23)9-13/h10-14H,2-9H2,1H3,(H,18,21)/t10-,11-,12-,13-,14-/m0/s1
InChIKeyOOTCAXGFXMTCGB-PEDHHIEDSA-N
MW399.54 g/mol
LogP2.00
Rot. Bonds6

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 124828487) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID124828487
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H25N3O4S2/c1-10(14-7-11-2-3-12(14)6-11)18-15(21)8-25-17-20-19-16(24-17)13-4-5-26(22,23)9-13/h10-14H,2-9H2,1H3,(H,18,21)/t10-,11-,12-,13-,14-/m0/s1
InChIKeyOOTCAXGFXMTCGB-PEDHHIEDSA-N
XLogP2.00
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9388940
N-[(2R)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9388932
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 9388994
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24574345
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78765319
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 42928008
2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 45352371
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 9388951
N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9379343
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24573817
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 136689166
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51108120

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 124828487) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is C[C@H](NC(=O)CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is OOTCAXGFXMTCGB-PEDHHIEDSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c1-10(14-7-11-2-3-12(14)6-11)18-15(21)8-25-17-20-19-16(24-17)13-4-5-26(22,23)9-13/h10-14H,2-9H2,1H3,(H,18,21)/t10-,11-,12-,13-,14-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 124828487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).