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

C21H18ClN5O2S — CID 70915194

IUPACN-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESNC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccccc5Cl)cc4s3)o2)CC1
InChIInChI=1S/C21H18ClN5O2S/c22-14-4-2-1-3-13(14)12-5-6-15-16(9-12)30-20(24-15)11-19-27-26-18(29-19)10-17(28)25-21(23)7-8-21/h1-6,9H,7-8,10-11,23H2,(H,25,28)
InChIKeyNWQOXIGXLWNWFT-UHFFFAOYSA-N
MW439.93 g/mol
LogP3.70
Rot. Bonds6

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

N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70915194) has the molecular formula C21H18ClN5O2S and a molecular weight of 439.93 g/mol. Its IUPAC name is N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID70915194
Molecular FormulaC21H18ClN5O2S
Molecular Weight439.93 g/mol
Exact Mass439.09
IUPAC NameN-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESNC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccccc5Cl)cc4s3)o2)CC1
InChIInChI=1S/C21H18ClN5O2S/c22-14-4-2-1-3-13(14)12-5-6-15-16(9-12)30-20(24-15)11-19-27-26-18(29-19)10-17(28)25-21(23)7-8-21/h1-6,9H,7-8,10-11,23H2,(H,25,28)
InChIKeyNWQOXIGXLWNWFT-UHFFFAOYSA-N
XLogP3.70
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 70915194) is N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is NC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccccc5Cl)cc4s3)o2)CC1.
What is the InChIKey of N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is NWQOXIGXLWNWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2S/c22-14-4-2-1-3-13(14)12-5-6-15-16(9-12)30-20(24-15)11-19-27-26-18(29-19)10-17(28)25-21(23)7-8-21/h1-6,9H,7-8,10-11,23H2,(H,25,28).
What are the key properties of N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 439.93 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminocyclopropyl)-2-[5-[[6-(2-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70915194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).