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

C22H17N5O2S2 — CID 88981687

IUPACN-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCc1cnc(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccccc5)cc4s3)o2)s1
InChIInChI=1S/C22H17N5O2S2/c1-13-12-23-22(30-13)25-18(28)10-19-26-27-20(29-19)11-21-24-16-8-7-15(9-17(16)31-21)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,23,25,28)
InChIKeyUUEKKLXQZMNNGC-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.88
Rot. Bonds6

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

N-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 88981687) has the molecular formula C22H17N5O2S2 and a molecular weight of 447.55 g/mol. Its IUPAC name is N-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID88981687
Molecular FormulaC22H17N5O2S2
Molecular Weight447.55 g/mol
Exact Mass447.08
IUPAC NameN-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCc1cnc(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccccc5)cc4s3)o2)s1
InChIInChI=1S/C22H17N5O2S2/c1-13-12-23-22(30-13)25-18(28)10-19-26-27-20(29-19)11-21-24-16-8-7-15(9-17(16)31-21)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,23,25,28)
InChIKeyUUEKKLXQZMNNGC-UHFFFAOYSA-N
XLogP4.88
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 88981687) is N-(5-methyl-1,3-thiazol-2-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-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is Cc1cnc(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccccc5)cc4s3)o2)s1.
What is the InChIKey of N-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is UUEKKLXQZMNNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S2/c1-13-12-23-22(30-13)25-18(28)10-19-26-27-20(29-19)11-21-24-16-8-7-15(9-17(16)31-21)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,23,25,28).
What are the key properties of N-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 447.55 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 88981687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).