3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide

C16H14N6O2S — CID 139369108

IUPAC3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide
SMILESCc1[nH]nc(NC(=O)N2CC(Oc3cccc4scnc34)C2)c1C#N
InChIInChI=1S/C16H14N6O2S/c1-9-11(5-17)15(21-20-9)19-16(23)22-6-10(7-22)24-12-3-2-4-13-14(12)18-8-25-13/h2-4,8,10H,6-7H2,1H3,(H2,19,20,21,23)
InChIKeyDBYJOTHVKSVNQQ-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.49
Rot. Bonds3

About 3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide

3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide (PubChem CID 139369108) has the molecular formula C16H14N6O2S and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide
PubChem CID139369108
Molecular FormulaC16H14N6O2S
Molecular Weight354.40 g/mol
Exact Mass354.09
IUPAC Name3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide
SMILESCc1[nH]nc(NC(=O)N2CC(Oc3cccc4scnc34)C2)c1C#N
InChIInChI=1S/C16H14N6O2S/c1-9-11(5-17)15(21-20-9)19-16(23)22-6-10(7-22)24-12-3-2-4-13-14(12)18-8-25-13/h2-4,8,10H,6-7H2,1H3,(H2,19,20,21,23)
InChIKeyDBYJOTHVKSVNQQ-UHFFFAOYSA-N
XLogP2.49
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide?
The IUPAC name of 3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide (CID 139369108) is 3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide.
What is the SMILES notation for 3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide?
The canonical SMILES for 3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide is Cc1[nH]nc(NC(=O)N2CC(Oc3cccc4scnc34)C2)c1C#N.
What is the InChIKey of 3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide?
The InChIKey is DBYJOTHVKSVNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S/c1-9-11(5-17)15(21-20-9)19-16(23)22-6-10(7-22)24-12-3-2-4-13-14(12)18-8-25-13/h2-4,8,10H,6-7H2,1H3,(H2,19,20,21,23).
What are the key properties of 3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide?
3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide has a molecular weight of 354.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-4-yloxy)-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)azetidine-1-carboxamide is sourced from PubChem (CID 139369108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).