N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

C27H22N4O2S — CID 70800943

IUPACN-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESO=C(Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)NC1CCc2ccccc21
InChIInChI=1S/C27H22N4O2S/c32-24(28-21-12-10-18-8-4-5-9-20(18)21)15-25-30-31-26(33-25)16-27-29-22-13-11-19(14-23(22)34-27)17-6-2-1-3-7-17/h1-9,11,13-14,21H,10,12,15-16H2,(H,28,32)
InChIKeyMWRXLNSERJSVCY-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.28
Rot. Bonds6

About N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70800943) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID70800943
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC NameN-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESO=C(Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)NC1CCc2ccccc21
InChIInChI=1S/C27H22N4O2S/c32-24(28-21-12-10-18-8-4-5-9-20(18)21)15-25-30-31-26(33-25)16-27-29-22-13-11-19(14-23(22)34-27)17-6-2-1-3-7-17/h1-9,11,13-14,21H,10,12,15-16H2,(H,28,32)
InChIKeyMWRXLNSERJSVCY-UHFFFAOYSA-N
XLogP5.28
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 70800943) is N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is O=C(Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)NC1CCc2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is MWRXLNSERJSVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c32-24(28-21-12-10-18-8-4-5-9-20(18)21)15-25-30-31-26(33-25)16-27-29-22-13-11-19(14-23(22)34-27)17-6-2-1-3-7-17/h1-9,11,13-14,21H,10,12,15-16H2,(H,28,32).
What are the key properties of N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 466.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70800943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).