N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide

C18H17N3O2S3 — CID 38022358

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
SMILESO=C(CCc1nnc(-c2ccsc2)o1)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C18H17N3O2S3/c22-15(4-5-16-20-21-17(23-16)13-6-7-24-11-13)19-14-3-1-2-12(10-14)18-25-8-9-26-18/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,19,22)
InChIKeyQHYBWSUTQAZIDW-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.85
Rot. Bonds6

About N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide (PubChem CID 38022358) has the molecular formula C18H17N3O2S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
PubChem CID38022358
Molecular FormulaC18H17N3O2S3
Molecular Weight403.55 g/mol
Exact Mass403.05
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
SMILESO=C(CCc1nnc(-c2ccsc2)o1)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C18H17N3O2S3/c22-15(4-5-16-20-21-17(23-16)13-6-7-24-11-13)19-14-3-1-2-12(10-14)18-25-8-9-26-18/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,19,22)
InChIKeyQHYBWSUTQAZIDW-UHFFFAOYSA-N
XLogP4.85
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-(3-acetamidophenyl)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide (CID 38022358) is N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide is O=C(CCc1nnc(-c2ccsc2)o1)Nc1cccc(C2SCCS2)c1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?
The InChIKey is QHYBWSUTQAZIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S3/c22-15(4-5-16-20-21-17(23-16)13-6-7-24-11-13)19-14-3-1-2-12(10-14)18-25-8-9-26-18/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,19,22).
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide has a molecular weight of 403.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide is sourced from PubChem (CID 38022358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).