2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide

C27H22N4O2S — CID 70800945

IUPAC2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide
SMILESO=C(Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C27H22N4O2S/c32-24(28-22-14-20(22)18-9-5-2-6-10-18)15-25-30-31-26(33-25)16-27-29-21-12-11-19(13-23(21)34-27)17-7-3-1-4-8-17/h1-13,20,22H,14-16H2,(H,28,32)/t20-,22+/m1/s1
InChIKeyFKHPKZRUSKEHGA-IRLDBZIGSA-N
MW466.57 g/mol
LogP5.15
Rot. Bonds7

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

2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide (PubChem CID 70800945) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide.

Molecular Properties

Compound Name2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide
PubChem CID70800945
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide
SMILESO=C(Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C27H22N4O2S/c32-24(28-22-14-20(22)18-9-5-2-6-10-18)15-25-30-31-26(33-25)16-27-29-21-12-11-19(13-23(21)34-27)17-7-3-1-4-8-17/h1-13,20,22H,14-16H2,(H,28,32)/t20-,22+/m1/s1
InChIKeyFKHPKZRUSKEHGA-IRLDBZIGSA-N
XLogP5.15
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide?
The IUPAC name of 2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide (CID 70800945) is 2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide.
What is the SMILES notation for 2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide?
The canonical SMILES for 2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide is O=C(Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)N[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of 2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide?
The InChIKey is FKHPKZRUSKEHGA-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H22N4O2S/c32-24(28-22-14-20(22)18-9-5-2-6-10-18)15-25-30-31-26(33-25)16-27-29-21-12-11-19(13-23(21)34-27)17-7-3-1-4-8-17/h1-13,20,22H,14-16H2,(H,28,32)/t20-,22+/m1/s1.
What are the key properties of 2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide?
2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide has a molecular weight of 466.57 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide is sourced from PubChem (CID 70800945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).