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

C17H17N5O2S2 — CID 165415252

IUPAC4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
SMILESCSc1nc2cc(NC(=O)c3c(C(=O)N4CCC4)cnn3C)ccc2s1
InChIInChI=1S/C17H17N5O2S2/c1-21-14(11(9-18-21)16(24)22-6-3-7-22)15(23)19-10-4-5-13-12(8-10)20-17(25-2)26-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,23)
InChIKeyWYOLZDSVDYCGIR-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.85
Rot. Bonds4

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

4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide (PubChem CID 165415252) has the molecular formula C17H17N5O2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
PubChem CID165415252
Molecular FormulaC17H17N5O2S2
Molecular Weight387.49 g/mol
Exact Mass387.08
IUPAC Name4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
SMILESCSc1nc2cc(NC(=O)c3c(C(=O)N4CCC4)cnn3C)ccc2s1
InChIInChI=1S/C17H17N5O2S2/c1-21-14(11(9-18-21)16(24)22-6-3-7-22)15(23)19-10-4-5-13-12(8-10)20-17(25-2)26-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,23)
InChIKeyWYOLZDSVDYCGIR-UHFFFAOYSA-N
XLogP2.85
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide (CID 165415252) is 4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide is CSc1nc2cc(NC(=O)c3c(C(=O)N4CCC4)cnn3C)ccc2s1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide?
The InChIKey is WYOLZDSVDYCGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S2/c1-21-14(11(9-18-21)16(24)22-6-3-7-22)15(23)19-10-4-5-13-12(8-10)20-17(25-2)26-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,23).
What are the key properties of 4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 165415252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).