3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide

C16H16BrN5O2S — CID 154828902

IUPAC3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCCN(c3ncc(Br)cn3)CC2)c2ccccc21
InChIInChI=1S/C16H16BrN5O2S/c17-12-10-18-16(19-11-12)22-7-3-6-21(8-9-22)15-13-4-1-2-5-14(13)25(23,24)20-15/h1-2,4-5,10-11H,3,6-9H2
InChIKeySHZGFUCJSSDUTD-UHFFFAOYSA-N
MW422.31 g/mol
LogP1.90
Rot. Bonds1

About 3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide

3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 154828902) has the molecular formula C16H16BrN5O2S and a molecular weight of 422.31 g/mol. Its IUPAC name is 3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide
PubChem CID154828902
Molecular FormulaC16H16BrN5O2S
Molecular Weight422.31 g/mol
Exact Mass421.02
IUPAC Name3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCCN(c3ncc(Br)cn3)CC2)c2ccccc21
InChIInChI=1S/C16H16BrN5O2S/c17-12-10-18-16(19-11-12)22-7-3-6-21(8-9-22)15-13-4-1-2-5-14(13)25(23,24)20-15/h1-2,4-5,10-11H,3,6-9H2
InChIKeySHZGFUCJSSDUTD-UHFFFAOYSA-N
XLogP1.90
TPSA78.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide (CID 154828902) is 3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CCCN(c3ncc(Br)cn3)CC2)c2ccccc21.
What is the InChIKey of 3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is SHZGFUCJSSDUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O2S/c17-12-10-18-16(19-11-12)22-7-3-6-21(8-9-22)15-13-4-1-2-5-14(13)25(23,24)20-15/h1-2,4-5,10-11H,3,6-9H2.
What are the key properties of 3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide?
3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 422.31 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 154828902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).