N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C17H16F2N4O3S — CID 78766033

IUPACN-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C#N)(NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1)C1CC1
InChIInChI=1S/C17H16F2N4O3S/c1-17(9-20,11-4-5-11)21-13(24)8-27-16-23-22-14(26-16)10-2-6-12(7-3-10)25-15(18)19/h2-3,6-7,11,15H,4-5,8H2,1H3,(H,21,24)
InChIKeyHBBXTTPZZRLDFF-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.24
Rot. Bonds8

About N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 78766033) has the molecular formula C17H16F2N4O3S and a molecular weight of 394.40 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID78766033
Molecular FormulaC17H16F2N4O3S
Molecular Weight394.40 g/mol
Exact Mass394.09
IUPAC NameN-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C#N)(NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1)C1CC1
InChIInChI=1S/C17H16F2N4O3S/c1-17(9-20,11-4-5-11)21-13(24)8-27-16-23-22-14(26-16)10-2-6-12(7-3-10)25-15(18)19/h2-3,6-7,11,15H,4-5,8H2,1H3,(H,21,24)
InChIKeyHBBXTTPZZRLDFF-UHFFFAOYSA-N
XLogP3.24
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 78766033) is N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(C#N)(NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1)C1CC1.
What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is HBBXTTPZZRLDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3S/c1-17(9-20,11-4-5-11)21-13(24)8-27-16-23-22-14(26-16)10-2-6-12(7-3-10)25-15(18)19/h2-3,6-7,11,15H,4-5,8H2,1H3,(H,21,24).
What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 394.40 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 78766033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).