N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide

C23H16ClN5O2S — CID 155807492

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide
SMILESO=C(CNc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H16ClN5O2S/c24-16-9-5-14(6-10-16)21-28-29-23(31-21)25-13-20(30)26-17-11-7-15(8-12-17)22-27-18-3-1-2-4-19(18)32-22/h1-12H,13H2,(H,25,29)(H,26,30)
InChIKeyBFMMDAKMIUOPKU-UHFFFAOYSA-N
MW461.93 g/mol
LogP5.72
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide (PubChem CID 155807492) has the molecular formula C23H16ClN5O2S and a molecular weight of 461.93 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide
PubChem CID155807492
Molecular FormulaC23H16ClN5O2S
Molecular Weight461.93 g/mol
Exact Mass461.07
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide
SMILESO=C(CNc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H16ClN5O2S/c24-16-9-5-14(6-10-16)21-28-29-23(31-21)25-13-20(30)26-17-11-7-15(8-12-17)22-27-18-3-1-2-4-19(18)32-22/h1-12H,13H2,(H,25,29)(H,26,30)
InChIKeyBFMMDAKMIUOPKU-UHFFFAOYSA-N
XLogP5.72
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide (CID 155807492) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide is O=C(CNc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide?
The InChIKey is BFMMDAKMIUOPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O2S/c24-16-9-5-14(6-10-16)21-28-29-23(31-21)25-13-20(30)26-17-11-7-15(8-12-17)22-27-18-3-1-2-4-19(18)32-22/h1-12H,13H2,(H,25,29)(H,26,30).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide has a molecular weight of 461.93 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide is sourced from PubChem (CID 155807492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).