2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

C16H18N6O3S2 — CID 86266960

IUPAC2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc4nsnc4c3)CC2)cn1
InChIInChI=1S/C16H18N6O3S2/c1-20-11-13(10-17-20)27(24,25)22-6-2-5-21(7-8-22)16(23)12-3-4-14-15(9-12)19-26-18-14/h3-4,9-11H,2,5-8H2,1H3
InChIKeyUWLPARYJWLZGCI-UHFFFAOYSA-N
MW406.49 g/mol
LogP0.96
Rot. Bonds3

About 2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 86266960) has the molecular formula C16H18N6O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID86266960
Molecular FormulaC16H18N6O3S2
Molecular Weight406.49 g/mol
Exact Mass406.09
IUPAC Name2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc4nsnc4c3)CC2)cn1
InChIInChI=1S/C16H18N6O3S2/c1-20-11-13(10-17-20)27(24,25)22-6-2-5-21(7-8-22)16(23)12-3-4-14-15(9-12)19-26-18-14/h3-4,9-11H,2,5-8H2,1H3
InChIKeyUWLPARYJWLZGCI-UHFFFAOYSA-N
XLogP0.96
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(4-Methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 16333032
2H-benzotriazol-5-yl-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53561268
2H-benzotriazol-5-yl-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 53623531
[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1-methylbenzotriazol-5-yl)methanone
CID 53624415
(1-Methylbenzotriazol-5-yl)-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 53624768
(1-Ethylbenzotriazol-5-yl)-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 53624942
2H-benzotriazol-5-yl-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56779044
(1-Methylbenzotriazol-5-yl)-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56779150
N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 71808022
(3-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl)(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)methanone
CID 86266961
(4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)(benzo[c][1,2,5]thiadiazol-5-yl)methanone
CID 52906686
benzo[d]thiazol-6-yl(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)methanone
CID 86266933

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 86266960) is 2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc4nsnc4c3)CC2)cn1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is UWLPARYJWLZGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S2/c1-20-11-13(10-17-20)27(24,25)22-6-2-5-21(7-8-22)16(23)12-3-4-14-15(9-12)19-26-18-14/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 406.49 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86266960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).