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

C23H18FN5O2S — CID 70811800

IUPACN-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESN#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(Cc5ccc(F)cc5)cc4s3)o2)CC1
InChIInChI=1S/C23H18FN5O2S/c24-16-4-1-14(2-5-16)9-15-3-6-17-18(10-15)32-22(26-17)12-21-29-28-20(31-21)11-19(30)27-23(13-25)7-8-23/h1-6,10H,7-9,11-12H2,(H,27,30)
InChIKeyZIKFULFBFKYEAL-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.71
Rot. Bonds7

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

N-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70811800) has the molecular formula C23H18FN5O2S and a molecular weight of 447.50 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID70811800
Molecular FormulaC23H18FN5O2S
Molecular Weight447.50 g/mol
Exact Mass447.12
IUPAC NameN-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESN#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(Cc5ccc(F)cc5)cc4s3)o2)CC1
InChIInChI=1S/C23H18FN5O2S/c24-16-4-1-14(2-5-16)9-15-3-6-17-18(10-15)32-22(26-17)12-21-29-28-20(31-21)11-19(30)27-23(13-25)7-8-23/h1-6,10H,7-9,11-12H2,(H,27,30)
InChIKeyZIKFULFBFKYEAL-UHFFFAOYSA-N
XLogP3.71
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 70811800) is N-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(Cc5ccc(F)cc5)cc4s3)o2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is ZIKFULFBFKYEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2S/c24-16-4-1-14(2-5-16)9-15-3-6-17-18(10-15)32-22(26-17)12-21-29-28-20(31-21)11-19(30)27-23(13-25)7-8-23/h1-6,10H,7-9,11-12H2,(H,27,30).
What are the key properties of N-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 447.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-2-[5-[[6-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70811800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).