2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C30H23N5O2S3 — CID 71652252

IUPAC2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2sc(-c3ccc(NC(=O)CSc4nnc(-c5cccnc5SCc5ccccc5)o4)cc3)nc2c1
InChIInChI=1S/C30H23N5O2S3/c1-19-9-14-25-24(16-19)33-28(40-25)21-10-12-22(13-11-21)32-26(36)18-39-30-35-34-27(37-30)23-8-5-15-31-29(23)38-17-20-6-3-2-4-7-20/h2-16H,17-18H2,1H3,(H,32,36)
InChIKeyCFFCRUMIKDYKLU-UHFFFAOYSA-N
MW581.75 g/mol
LogP7.74
Rot. Bonds9

About 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 71652252) has the molecular formula C30H23N5O2S3 and a molecular weight of 581.75 g/mol. Its IUPAC name is 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID71652252
Molecular FormulaC30H23N5O2S3
Molecular Weight581.75 g/mol
Exact Mass581.10
IUPAC Name2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2sc(-c3ccc(NC(=O)CSc4nnc(-c5cccnc5SCc5ccccc5)o4)cc3)nc2c1
InChIInChI=1S/C30H23N5O2S3/c1-19-9-14-25-24(16-19)33-28(40-25)21-10-12-22(13-11-21)32-26(36)18-39-30-35-34-27(37-30)23-8-5-15-31-29(23)38-17-20-6-3-2-4-7-20/h2-16H,17-18H2,1H3,(H,32,36)
InChIKeyCFFCRUMIKDYKLU-UHFFFAOYSA-N
XLogP7.74
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.75
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 71652252) is 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc2sc(-c3ccc(NC(=O)CSc4nnc(-c5cccnc5SCc5ccccc5)o4)cc3)nc2c1.
What is the InChIKey of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is CFFCRUMIKDYKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2S3/c1-19-9-14-25-24(16-19)33-28(40-25)21-10-12-22(13-11-21)32-26(36)18-39-30-35-34-27(37-30)23-8-5-15-31-29(23)38-17-20-6-3-2-4-7-20/h2-16H,17-18H2,1H3,(H,32,36).
What are the key properties of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 581.75 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 71652252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).