2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C23H21N7O2S — CID 121098202

IUPAC2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CN3CC(c4nc(Cc5nc6ccccc6[nH]5)no4)C3)sc2c1
InChIInChI=1S/C23H21N7O2S/c1-13-6-7-17-18(8-13)33-23(26-17)28-21(31)12-30-10-14(11-30)22-27-20(29-32-22)9-19-24-15-4-2-3-5-16(15)25-19/h2-8,14H,9-12H2,1H3,(H,24,25)(H,26,28,31)
InChIKeyNHDRMRNQPIMMNX-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.49
Rot. Bonds6

About 2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 121098202) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID121098202
Molecular FormulaC23H21N7O2S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CN3CC(c4nc(Cc5nc6ccccc6[nH]5)no4)C3)sc2c1
InChIInChI=1S/C23H21N7O2S/c1-13-6-7-17-18(8-13)33-23(26-17)28-21(31)12-30-10-14(11-30)22-27-20(29-32-22)9-19-24-15-4-2-3-5-16(15)25-19/h2-8,14H,9-12H2,1H3,(H,24,25)(H,26,28,31)
InChIKeyNHDRMRNQPIMMNX-UHFFFAOYSA-N
XLogP3.49
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 121098202) is 2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)CN3CC(c4nc(Cc5nc6ccccc6[nH]5)no4)C3)sc2c1.
What is the InChIKey of 2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is NHDRMRNQPIMMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-13-6-7-17-18(8-13)33-23(26-17)28-21(31)12-30-10-14(11-30)22-27-20(29-32-22)9-19-24-15-4-2-3-5-16(15)25-19/h2-8,14H,9-12H2,1H3,(H,24,25)(H,26,28,31).
What are the key properties of 2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 459.54 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 121098202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).