3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide

C19H20N6O2S — CID 155798955

IUPAC3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESCc1cc(N2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)n2nccc2n1
InChIInChI=1S/C19H20N6O2S/c1-14-13-18(25-17(21-14)7-8-20-25)23-9-4-10-24(12-11-23)19-15-5-2-3-6-16(15)28(26,27)22-19/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyUFWSOILMEQIKKC-UHFFFAOYSA-N
MW396.48 g/mol
LogP1.70
Rot. Bonds1

About 3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide

3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 155798955) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide
PubChem CID155798955
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESCc1cc(N2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)n2nccc2n1
InChIInChI=1S/C19H20N6O2S/c1-14-13-18(25-17(21-14)7-8-20-25)23-9-4-10-24(12-11-23)19-15-5-2-3-6-16(15)28(26,27)22-19/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyUFWSOILMEQIKKC-UHFFFAOYSA-N
XLogP1.70
TPSA83.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-(benzenesulfonyl)piperazin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine
CID 56902175
2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 154829205
2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzoxazole
CID 70745553
3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 154828902
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpiperidin-4-ol
CID 80701942
3-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 75401983
7-[3-(fluoromethyl)piperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine
CID 163343464
6-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 139027758
2-methyl-5-[1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-1,3,4-oxadiazole
CID 155942033
3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 11090058
5-phenyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 154842512
3-(4-imidazo[1,2-a]pyrazin-8-ylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 165433676

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide (CID 155798955) is 3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide is Cc1cc(N2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)n2nccc2n1.
What is the InChIKey of 3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is UFWSOILMEQIKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-14-13-18(25-17(21-14)7-8-20-25)23-9-4-10-24(12-11-23)19-15-5-2-3-6-16(15)28(26,27)22-19/h2-3,5-8,13H,4,9-12H2,1H3.
What are the key properties of 3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide?
3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 396.48 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 155798955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).