[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C19H20N6O3S2 — CID 62706662

IUPAC[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H20N6O3S2/c26-19(24-10-8-23(9-11-24)15-4-6-20-7-5-15)14-12-25(13-14)30(27,28)17-3-1-2-16-18(17)22-29-21-16/h1-7,14H,8-13H2
InChIKeyAPBJGJLFJDPSAH-UHFFFAOYSA-N
MW444.54 g/mol
LogP1.06
Rot. Bonds4

About [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 62706662) has the molecular formula C19H20N6O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID62706662
Molecular FormulaC19H20N6O3S2
Molecular Weight444.54 g/mol
Exact Mass444.10
IUPAC Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H20N6O3S2/c26-19(24-10-8-23(9-11-24)15-4-6-20-7-5-15)14-12-25(13-14)30(27,28)17-3-1-2-16-18(17)22-29-21-16/h1-7,14H,8-13H2
InChIKeyAPBJGJLFJDPSAH-UHFFFAOYSA-N
XLogP1.06
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 62706662) is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(C1CN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is APBJGJLFJDPSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S2/c26-19(24-10-8-23(9-11-24)15-4-6-20-7-5-15)14-12-25(13-14)30(27,28)17-3-1-2-16-18(17)22-29-21-16/h1-7,14H,8-13H2.
What are the key properties of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 444.54 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62706662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).