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

C21H25N7O2S — CID 165415088

IUPAC4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide
SMILESCN1CCN(c2nc3cc(NC(=O)c4c(C(=O)N5CCC5)cnn4C)ccc3s2)CC1
InChIInChI=1S/C21H25N7O2S/c1-25-8-10-28(11-9-25)21-24-16-12-14(4-5-17(16)31-21)23-19(29)18-15(13-22-26(18)2)20(30)27-6-3-7-27/h4-5,12-13H,3,6-11H2,1-2H3,(H,23,29)
InChIKeyTYQZDIIQXKIRCV-UHFFFAOYSA-N
MW439.55 g/mol
LogP1.88
Rot. Bonds4

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

4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide (PubChem CID 165415088) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide
PubChem CID165415088
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC Name4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide
SMILESCN1CCN(c2nc3cc(NC(=O)c4c(C(=O)N5CCC5)cnn4C)ccc3s2)CC1
InChIInChI=1S/C21H25N7O2S/c1-25-8-10-28(11-9-25)21-24-16-12-14(4-5-17(16)31-21)23-19(29)18-15(13-22-26(18)2)20(30)27-6-3-7-27/h4-5,12-13H,3,6-11H2,1-2H3,(H,23,29)
InChIKeyTYQZDIIQXKIRCV-UHFFFAOYSA-N
XLogP1.88
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 51.88
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
US9790220, Example 10
CID 126666451
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide
CID 165368500
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-methylsulfanyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
CID 165415252
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,3-benzothiazol-2-ylmethyl)pyrazole-4-carboxamide
CID 66723764
4-(azetidine-1-carbonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
CID 71288649
4-(Azetidine-1-carbonyl)-1-methyl-N-(2-(thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-pyrazole-5-carboxamide
CID 71537578
2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750676
N-(benzo[d]thiazol-2-yl)-5-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carboxamide
CID 136081195
2-[4-[4-(6-Fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049093
2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049158

Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide (CID 165415088) is 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide is CN1CCN(c2nc3cc(NC(=O)c4c(C(=O)N5CCC5)cnn4C)ccc3s2)CC1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide?
The InChIKey is TYQZDIIQXKIRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-25-8-10-28(11-9-25)21-24-16-12-14(4-5-17(16)31-21)23-19(29)18-15(13-22-26(18)2)20(30)27-6-3-7-27/h4-5,12-13H,3,6-11H2,1-2H3,(H,23,29).
What are the key properties of 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide has a molecular weight of 439.55 g/mol, XLogP of 1.88, 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-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 165415088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).