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

C20H22N6O3S — CID 165368500

IUPAC4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccc2sc(N3CCOCC3)nc2c1
InChIInChI=1S/C20H22N6O3S/c1-24-17(14(12-21-24)19(28)25-5-2-6-25)18(27)22-13-3-4-16-15(11-13)23-20(30-16)26-7-9-29-10-8-26/h3-4,11-12H,2,5-10H2,1H3,(H,22,27)
InChIKeyKINFQXODKGZLHD-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.96
Rot. Bonds4

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

4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide (PubChem CID 165368500) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
PubChem CID165368500
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccc2sc(N3CCOCC3)nc2c1
InChIInChI=1S/C20H22N6O3S/c1-24-17(14(12-21-24)19(28)25-5-2-6-25)18(27)22-13-3-4-16-15(11-13)23-20(30-16)26-7-9-29-10-8-26/h3-4,11-12H,2,5-10H2,1H3,(H,22,27)
InChIKeyKINFQXODKGZLHD-UHFFFAOYSA-N
XLogP1.96
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
CID 165414909
4-(azetidine-1-carbonyl)-N-[2-(dimethylamino)-1,3-benzothiazol-5-yl]-1-methylpyrazole-5-carboxamide
CID 165415054
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide
CID 165415088
4-(azetidine-1-carbonyl)-1-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
CID 165415252
N-(2-methoxyethyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)pyridine-2-carboxamide
CID 46959902
4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
CID 71288649
2-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049473
US9617282, Example 117
CID 86299002
US9617282, Example 142
CID 86299206
US9617282, Example 143
CID 86299207
US9617282, Example 45
CID 90431253
US9617282, Example 222
CID 90431433

Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide (CID 165368500) is 4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide is Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccc2sc(N3CCOCC3)nc2c1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide?
The InChIKey is KINFQXODKGZLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-24-17(14(12-21-24)19(28)25-5-2-6-25)18(27)22-13-3-4-16-15(11-13)23-20(30-16)26-7-9-29-10-8-26/h3-4,11-12H,2,5-10H2,1H3,(H,22,27).
What are the key properties of 4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 165368500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).