4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide

C22H19N5O2S — CID 165414909

IUPAC4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccc2sc(-c3ccccc3)nc2c1
InChIInChI=1S/C22H19N5O2S/c1-26-19(16(13-23-26)22(29)27-10-5-11-27)20(28)24-15-8-9-18-17(12-15)25-21(30-18)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,28)
InChIKeyIYBGQVNWPGIVQV-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.80
Rot. Bonds4

About 4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide

4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide (PubChem CID 165414909) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
PubChem CID165414909
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccc2sc(-c3ccccc3)nc2c1
InChIInChI=1S/C22H19N5O2S/c1-26-19(16(13-23-26)22(29)27-10-5-11-27)20(28)24-15-8-9-18-17(12-15)25-21(30-18)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,28)
InChIKeyIYBGQVNWPGIVQV-UHFFFAOYSA-N
XLogP3.80
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide (CID 165414909) is 4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide is Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccc2sc(-c3ccccc3)nc2c1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide?
The InChIKey is IYBGQVNWPGIVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-26-19(16(13-23-26)22(29)27-10-5-11-27)20(28)24-15-8-9-18-17(12-15)25-21(30-18)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,28).
What are the key properties of 4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 165414909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).