N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide

C23H16F3N5O3S — CID 70801325

IUPACN-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESN#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5cccc(OC(F)(F)F)c5)cc4s3)o2)CC1
InChIInChI=1S/C23H16F3N5O3S/c24-23(25,26)34-15-3-1-2-13(8-15)14-4-5-16-17(9-14)35-21(28-16)11-20-31-30-19(33-20)10-18(32)29-22(12-27)6-7-22/h1-5,8-9H,6-7,10-11H2,(H,29,32)
InChIKeySWAJWOBMTWHJOB-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.55
Rot. Bonds7

About N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide

N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70801325) has the molecular formula C23H16F3N5O3S and a molecular weight of 499.47 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID70801325
Molecular FormulaC23H16F3N5O3S
Molecular Weight499.47 g/mol
Exact Mass499.09
IUPAC NameN-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESN#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5cccc(OC(F)(F)F)c5)cc4s3)o2)CC1
InChIInChI=1S/C23H16F3N5O3S/c24-23(25,26)34-15-3-1-2-13(8-15)14-4-5-16-17(9-14)35-21(28-16)11-20-31-30-19(33-20)10-18(32)29-22(12-27)6-7-22/h1-5,8-9H,6-7,10-11H2,(H,29,32)
InChIKeySWAJWOBMTWHJOB-UHFFFAOYSA-N
XLogP4.55
TPSA113.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 70801325) is N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5cccc(OC(F)(F)F)c5)cc4s3)o2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is SWAJWOBMTWHJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O3S/c24-23(25,26)34-15-3-1-2-13(8-15)14-4-5-16-17(9-14)35-21(28-16)11-20-31-30-19(33-20)10-18(32)29-22(12-27)6-7-22/h1-5,8-9H,6-7,10-11H2,(H,29,32).
What are the key properties of N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 499.47 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70801325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).