2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C19H18N8OS — CID 122344734

IUPAC2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccn(-c2cc(N3CCN(C(=O)c4ccc5nsnc5c4)CC3)ncn2)n1
InChIInChI=1S/C19H18N8OS/c1-13-4-5-27(22-13)18-11-17(20-12-21-18)25-6-8-26(9-7-25)19(28)14-2-3-15-16(10-14)24-29-23-15/h2-5,10-12H,6-9H2,1H3
InChIKeyOHVZFOCOJRSPLD-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.94
Rot. Bonds3

About 2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122344734) has the molecular formula C19H18N8OS and a molecular weight of 406.48 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122344734
Molecular FormulaC19H18N8OS
Molecular Weight406.48 g/mol
Exact Mass406.13
IUPAC Name2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccn(-c2cc(N3CCN(C(=O)c4ccc5nsnc5c4)CC3)ncn2)n1
InChIInChI=1S/C19H18N8OS/c1-13-4-5-27(22-13)18-11-17(20-12-21-18)25-6-8-26(9-7-25)19(28)14-2-3-15-16(10-14)24-29-23-15/h2-5,10-12H,6-9H2,1H3
InChIKeyOHVZFOCOJRSPLD-UHFFFAOYSA-N
XLogP1.94
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(4-chlorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56923029
(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344973
2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338197
[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122344980
1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703906
3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122344795
2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 119102259
(6-ethoxy-3-pyridinyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344873
(2-methylphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704010
2,2-dimethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70704009
[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122344738
(2-fluorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703320

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122344734) is 2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccn(-c2cc(N3CCN(C(=O)c4ccc5nsnc5c4)CC3)ncn2)n1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is OHVZFOCOJRSPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8OS/c1-13-4-5-27(22-13)18-11-17(20-12-21-18)25-6-8-26(9-7-25)19(28)14-2-3-15-16(10-14)24-29-23-15/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 406.48 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122344734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).