N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide

C21H16FN5O2S2 — CID 70801388

IUPACN-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCc1ccc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3c2F)s1
InChIInChI=1S/C21H16FN5O2S2/c1-11-2-5-14(30-11)12-3-4-13-20(19(12)22)31-18(24-13)9-17-27-26-16(29-17)8-15(28)25-21(10-23)6-7-21/h2-5H,6-9H2,1H3,(H,25,28)
InChIKeyBHGVIAIKPULVBC-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.16
Rot. Bonds6

About N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide

N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70801388) has the molecular formula C21H16FN5O2S2 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID70801388
Molecular FormulaC21H16FN5O2S2
Molecular Weight453.52 g/mol
Exact Mass453.07
IUPAC NameN-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCc1ccc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3c2F)s1
InChIInChI=1S/C21H16FN5O2S2/c1-11-2-5-14(30-11)12-3-4-13-20(19(12)22)31-18(24-13)9-17-27-26-16(29-17)8-15(28)25-21(10-23)6-7-21/h2-5H,6-9H2,1H3,(H,25,28)
InChIKeyBHGVIAIKPULVBC-UHFFFAOYSA-N
XLogP4.16
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 70801388) is N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is Cc1ccc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3c2F)s1.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is BHGVIAIKPULVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S2/c1-11-2-5-14(30-11)12-3-4-13-20(19(12)22)31-18(24-13)9-17-27-26-16(29-17)8-15(28)25-21(10-23)6-7-21/h2-5H,6-9H2,1H3,(H,25,28).
What are the key properties of N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(1-cyanocyclopropyl)-2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 453.52 g/mol, XLogP of 4.16, 6 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-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70801388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).